Truxillic acid
PubChem CID: 78213
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| Compound Synonyms | Truxillic acid, alpha-Truxillic Acid, 2,4-Diphenylcyclobutane-1,3-dicarboxylic acid, 490-20-0, 4462-95-7, 2,4-Diphenyl-1,3-cyclobutanedicarboxylic acid, Cocaic acid, Gratissimic acid, EINECS 224-724-3, TRUXILLIC ACID [MI], CHEMBL4277988, DTXSID20196252, 2,4-Diphenyl-cyclobutane-1,3-dicarboxylic acid, 821BB4R21V, NSC-103001, 2beta,4alpha-Diphenyl-1beta,3alpha-cyclobutanedicarboxylic acid, 1,3-Cyclobutanedicarboxylic acid, 2,4-diphenyl-, rel-(1R,2R,3S,4S)-2,4-Diphenylcyclobutane-1,3-dicarboxylic acid, 2,4-diphenylcyclobutane-1,3-dicarboxylate, Truxillic acid alpha-isomer, Truxillic acid, alpha-isomer, Truxillate, UNII-821BB4R21V, ?-Truxillic acid, Truxillic acid alpha-isomer [MI], ??-Truxillic acid, I+/--Truxillic acid, ChemDiv3_000069, Oprea1_453209, CBDivE_013278, .ALPHA.-TRUXILLIC ACID, SCHEMBL3482620, SCHEMBL4560501, CHEMBL1098368, SCHEMBL15590565, SCHEMBL18674152, SCHEMBL20598122, SCHEMBL20614651, SCHEMBL21120223, DTXCID30118743, DTXSID501316746, HMS1473D03, AAA49020, EAA46295, BDBM50468455, NSC103001, TRUXILLIC ACID .ALPHA.-ISOMER, AKOS001483772, AKOS040732416, CCG-103288, NSC 103001, TRUXILLIC ACID, .ALPHA.-ISOMER, 1,3-Cyclobutanedicarboxylic acid, 2,4-diphenyl-, (1alpha,2alpha,3beta,4beta)-, IDI1_019387, NCGC00172589-01, NCGC00172589-02, 1,3-diphenylcyclobutane-2,4-dicarboxylic, MS-24244, DB-005137, HY-114771, CS-0064284, NS00031446, G12429, AB01330753-02, 2,4-Diphenyl-1,3-cyclobutanedicarboxylic acid #, AG-670/03144046, SR-01000078302, Q6172554, SR-01000078302-1, Q27269288, 1,3-CYCLOBUTANEDICARBOXYLIC ACID, 2,4-DIPHENYL-, (1.ALPHA.,2.ALPHA.,3.BETA.,4.BETA.)- |
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| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CC(C3CCCCC3)C2)CC1 |
| Deep Smiles | OC=O)CCcccccc6))))))CC4cccccc6)))))))C=O)O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCC(C2CC(C3CCCCC3)C2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 369.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4-diphenylcyclobutane-1,3-dicarboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H16O4 |
| Scaffold Graph Node Bond Level | c1ccc(C2CC(c3ccccc3)C2)cc1 |
| Inchi Key | QWFRRFLKWRIKSZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | alpha-truxinic-acid |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O |
| Compound Name | Truxillic acid |
| Exact Mass | 296.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 296.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H16O4/c19-17(20)15-13(11-7-3-1-4-8-11)16(18(21)22)14(15)12-9-5-2-6-10-12/h1-10,13-16H,(H,19,20)(H,21,22) |
| Smiles | C1=CC=C(C=C1)C2C(C(C2C(=O)O)C3=CC=CC=C3)C(=O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Erythroxylum Coca (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279