3-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl acetate

• ChemBase ID: 210389
• Molecular Formular: C18H14O5
• Molecular Mass: 310.30076
• Monoisotopic Mass: 310.08412355
• SMILES: c1(=O)c(cc2c(o1)cc(OC(=O)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc2ccc(cc2oc1=O)OC(=O)C
• InChI: InChI=1S/C18H14O5/c1-11(19)22-15-8-5-13-9-16(18(20)23-17(13)10-15)12-3-6-14(21-2)7-4-12/h3-10H,1-2H3
• InChIKey: KERJTTDKXIXSLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl acetate
• IUPAC Traditional name: 3-(4-methoxyphenyl)-2-oxochromen-7-yl acetate

Database IDs

• PubChem SID: 164266299
• PubChem CID: 1424914

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: 32.306686 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