methyl 2-{[3-(7-methoxy-2-oxo-2H-chromen-4-yl)-2-oxo-2H-chromen-7-yl]oxy}propanoate

• ChemBase ID: 209295
• Molecular Formular: C23H18O8
• Molecular Mass: 422.38422
• Monoisotopic Mass: 422.10016754
• SMILES: c1(c2c(=O)oc3c(c2)ccc(c3)OC(C(=O)OC)C)c2c(oc(=O)c1)cc(cc2)OC
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1)oc(=O)c(c2)c1cc(=O)oc2c1ccc(c2)OC)C
• InChI: InChI=1S/C23H18O8/c1-12(22(25)28-3)29-15-5-4-13-8-18(23(26)31-19(13)10-15)17-11-21(24)30-20-9-14(27-2)6-7-16(17)20/h4-12H,1-3H3
• InChIKey: BXVKOLLXNFMMHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[3-(7-methoxy-2-oxo-2H-chromen-4-yl)-2-oxo-2H-chromen-7-yl]oxy}propanoate
• IUPAC Traditional name: methyl 2-{[3-(7-methoxy-2-oxochromen-4-yl)-2-oxochromen-7-yl]oxy}propanoate

Database IDs

• PubChem SID: 164265205
• PubChem CID: 4835345

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7861001
• LogD (pH = 7.4): 2.7861001
• Log P: 2.7861001
• Molar Refractivity: 109.0061 cm^3
• Polarizability: 42.047585 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds