4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl acetate

• ChemBase ID: 190219
• Molecular Formular: C18H14O5
• Molecular Mass: 310.30076
• Monoisotopic Mass: 310.08412355
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OC(=O)C
• InChI: InChI=1S/C18H14O5/c1-11(19)22-14-7-8-15-16(10-18(20)23-17(15)9-14)12-3-5-13(21-2)6-4-12/h3-10H,1-2H3
• InChIKey: GVLLUKMXLMWDAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl acetate
• IUPAC Traditional name: 4-(4-methoxyphenyl)-2-oxochromen-7-yl acetate

Database IDs

• PubChem SID: 164246129
• PubChem CID: 880924

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.666148
• LogD (pH = 7.4): 2.666148
• Log P: 2.666148
• Molar Refractivity: 92.6969 cm^3
• Polarizability: 32.23437 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