4-(6-methoxy-2-oxo-2H-chromen-3-yl)phenyl acetate

• ChemBase ID: 220323
• Molecular Formular: C18H14O5
• Molecular Mass: 310.30076
• Monoisotopic Mass: 310.08412355
• SMILES: c1(c(=O)oc2c(c1)cc(cc2)OC)c1ccc(OC(=O)C)cc1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)o2)c1ccc(cc1)OC(=O)C
• InChI: InChI=1S/C18H14O5/c1-11(19)22-14-5-3-12(4-6-14)16-10-13-9-15(21-2)7-8-17(13)23-18(16)20/h3-10H,1-2H3
• InChIKey: WVZPKBOLVXFZTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-methoxy-2-oxo-2H-chromen-3-yl)phenyl acetate
• IUPAC Traditional name: 4-(6-methoxy-2-oxochromen-3-yl)phenyl acetate

Database IDs

• PubChem SID: 164276233
• PubChem CID: 17572146

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9010372
• LogD (pH = 7.4): 2.9010372
• Log P: 2.9010372
• Molar Refractivity: 83.5963 cm^3
• Polarizability: 32.30656 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