Methylenedioxybenzoyl ethyl PABA
PubChem CID: 785868
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| Compound Synonyms | Methylenedioxybenzoyl ethyl PABA, Foretin AP-1, 333432-71-6, UNII-5U05P81M8W, 5U05P81M8W, ethyl 4-[(1,3-benzodioxol-5-ylcarbonyl)amino]benzoate, DTXSID10186965, Benzoic acid, 4-((1,3-benzodioxol-5-ylcarbonyl)amino)-, ethyl ester, SMR000070101, CBMicro_028737, Oprea1_244158, Oprea1_503611, MLS000061231, ethyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate, CHEMBL1504889, DTXCID50109456, HMS2317L18, STK415262, AKOS000677772, BIM-0028530.P001, METHYLENEDIOXYBENZOYL ETHYL PABA [INCI], ethyl 4-(benzo[d][1,3]dioxole-5-carboxamido)benzoate, Q27262867, ETHYL 4-(2H-1,3-BENZODIOXOLE-5-AMIDO)BENZOATE, F2299-0298 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 73.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCCCC1)C1CCC2CCCC2C1 |
| Deep Smiles | CCOC=O)cccccc6))NC=O)cccccc6)OCO5 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC(NC1CCCCC1)C1CCC2OCOC2C1 |
| Classyfire Subclass | Anilides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 433.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl 4-(1,3-benzodioxole-5-carbonylamino)benzoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H15NO5 |
| Scaffold Graph Node Bond Level | O=C(Nc1ccccc1)c1ccc2c(c1)OCO2 |
| Inchi Key | MNAPLMLDXHLQRT-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | formetin |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(=O)OC, cNC(c)=O |
| Compound Name | Methylenedioxybenzoyl ethyl PABA |
| Exact Mass | 313.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 313.095 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 313.3 |
| 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/C17H15NO5/c1-2-21-17(20)11-3-6-13(7-4-11)18-16(19)12-5-8-14-15(9-12)23-10-22-14/h3-9H,2,10H2,1H3,(H,18,19) |
| Smiles | CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC3=C(C=C2)OCO3 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
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FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:ISBN:9788171360536