3-[4-(methoxycarbonyl)phenoxy]-2-methyl-4-oxo-4H-chromen-7-yl furan-2-carboxylate

• ChemBase ID: 201966
• Molecular Formular: C23H16O8
• Molecular Mass: 420.36834
• Monoisotopic Mass: 420.08451747
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1occc1)cc2)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)OC(=O)c1ccco1
• InChI: InChI=1S/C23H16O8/c1-13-21(30-15-7-5-14(6-8-15)22(25)27-2)20(24)17-10-9-16(12-19(17)29-13)31-23(26)18-4-3-11-28-18/h3-12H,1-2H3
• InChIKey: PDDBAJXMSNTPSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(methoxycarbonyl)phenoxy]-2-methyl-4-oxo-4H-chromen-7-yl furan-2-carboxylate
• IUPAC Traditional name: 3-[4-(methoxycarbonyl)phenoxy]-2-methyl-4-oxochromen-7-yl furan-2-carboxylate

Database IDs

• PubChem SID: 164257876
• PubChem CID: 1523028

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.1537404
• LogD (pH = 7.4): 4.1537404
• Log P: 4.1537404
• Molar Refractivity: 109.5536 cm^3
• Polarizability: 41.239193 Å^3
• Polar Surface Area: 101.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds