7-(acetyloxy)-3-(4-methoxyphenyl)-2-methyl-4-oxo-4H-chromen-5-yl acetate

• ChemBase ID: 200175
• Molecular Formular: C21H18O7
• Molecular Mass: 382.36342
• Monoisotopic Mass: 382.10525292
• SMILES: c1(=O)c2c(oc(c1c1ccc(cc1)OC)C)cc(cc2OC(=O)C)OC(=O)C
• Canonical SMILES: COc1ccc(cc1)c1c(C)oc2c(c1=O)c(OC(=O)C)cc(c2)OC(=O)C
• InChI: InChI=1S/C21H18O7/c1-11-19(14-5-7-15(25-4)8-6-14)21(24)20-17(26-11)9-16(27-12(2)22)10-18(20)28-13(3)23/h5-10H,1-4H3
• InChIKey: FAQUMLARZPTSOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(acetyloxy)-3-(4-methoxyphenyl)-2-methyl-4-oxo-4H-chromen-5-yl acetate
• IUPAC Traditional name: 7-(acetyloxy)-3-(4-methoxyphenyl)-2-methyl-4-oxochromen-5-yl acetate

Database IDs

• PubChem SID: 164256085
• PubChem CID: 1535496

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5964918
• LogD (pH = 7.4): 2.5964918
• Log P: 2.5964918
• Molar Refractivity: 100.2873 cm^3
• Polarizability: 38.52744 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds