4-methyl-2-oxo-2H-chromen-7-yl 3-methoxybenzoate

• ChemBase ID: 186247
• Molecular Formular: C18H14O5
• Molecular Mass: 310.30076
• Monoisotopic Mass: 310.08412355
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)C(=O)Oc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C18H14O5/c1-11-8-17(19)23-16-10-14(6-7-15(11)16)22-18(20)12-4-3-5-13(9-12)21-2/h3-10H,1-2H3
• InChIKey: GOOIVICSAUODLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-2H-chromen-7-yl 3-methoxybenzoate
• IUPAC Traditional name: 4-methyl-2-oxochromen-7-yl 3-methoxybenzoate

Database IDs

• PubChem SID: 164242157
• PubChem CID: 782579

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5865183
• LogD (pH = 7.4): 3.5865183
• Log P: 3.5865183
• Molar Refractivity: 84.0967 cm^3
• Polarizability: 32.215694 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds