4-(8-methoxy-2-oxo-2H-chromen-3-yl)phenyl acetate

• ChemBase ID: 220861
• Molecular Formular: C18H14O5
• Molecular Mass: 310.30076
• Monoisotopic Mass: 310.08412355
• SMILES: c1(=O)c(cc2c(o1)c(OC)ccc2)c1ccc(OC(=O)C)cc1
• Canonical SMILES: COc1cccc2c1oc(=O)c(c2)c1ccc(cc1)OC(=O)C
• InChI: InChI=1S/C18H14O5/c1-11(19)22-14-8-6-12(7-9-14)15-10-13-4-3-5-16(21-2)17(13)23-18(15)20/h3-10H,1-2H3
• InChIKey: VKPGRKIIPCQWJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(8-methoxy-2-oxo-2H-chromen-3-yl)phenyl acetate
• IUPAC Traditional name: 4-(8-methoxy-2-oxochromen-3-yl)phenyl acetate

Database IDs

• PubChem SID: 164276771
• PubChem CID: 24281211

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: 32.309093 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