4-Methylcoumarin
PubChem CID: 11833
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 4-Methylcoumarin, 607-71-6, 4-Methyl-2H-chromen-2-one, 4-methylchromen-2-one, 4-Methylcumarin, COUMARIN, 4-METHYL-, 2H-1-Benzopyran-2-one, 4-methyl-, 4-Methyl-chromen-2-one, 4-Methyl-2H-1-benzopyran-2-one, EINECS 210-141-1, UNII-2YZ8R79U9H, NSC 20100, BRN 0121648, 2YZ8R79U9H, NSC-20100, METHYLCOUMARIN, 4-, DTXSID00209516, 5-17-10-00166 (Beilstein Handbook Reference), NSC20100, 4-METHYLUMBELLIFERYL, MFCD00185474, 2H-1-Benzopyran-2-one, 4-methyl- (9CI), SCHEMBL66891, CHEMBL12279, WLN: T66 BOVJ E1, 4-Methyl-2H-chromen-2-one #, DTXCID50132007, HMS1693J19, BCP28723, AKOS000277307, DB08785, AS-17408, PD004533, 1ST164094, 2H-1-Benzopyran-2-one, 4-methyl-(9CI), M3041, NS00014399, Q27097965, 210-141-1 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | O=cccC)cco6)cccc6 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 230.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methylchromen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H8O2 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Inchi Key | PSGQCCSGKGJLRL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 4-methyl coumarin, 4-methylcoumarin |
| Esol Class | Soluble |
| Functional Groups | c=O, coc |
| Compound Name | 4-Methylcoumarin |
| Exact Mass | 160.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 160.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 160.17 |
| 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/C10H8O2/c1-7-6-10(11)12-9-5-3-2-4-8(7)9/h2-6H,1H3 |
| Smiles | CC1=CC(=O)OC2=CC=CC=C12 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:ISBN:9788171360536 - 2. Outgoing r'ship
FOUND_INto/from Tamarix Indica (Plant) Rel Props:Reference:ISBN:9788172363178