methyl 2-({8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)propanoate

• ChemBase ID: 189928
• Molecular Formular: C18H16O6
• Molecular Mass: 328.31604
• Monoisotopic Mass: 328.09468823
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(C(=O)OC)C)cc3)ccc(c2)OC
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1)oc(=O)c1c2ccc(c1)OC)C
• InChI: InChI=1S/C18H16O6/c1-10(17(19)22-3)23-12-5-7-14-13-6-4-11(21-2)8-15(13)18(20)24-16(14)9-12/h4-10H,1-3H3
• InChIKey: TVOLYGLBSCWAPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({8-methoxy-6-oxo-6H-benzo[c]chromen-3-yl}oxy)propanoate
• IUPAC Traditional name: methyl 2-({8-methoxy-6-oxobenzo[c]chromen-3-yl}oxy)propanoate

Database IDs

• PubChem SID: 164245838
• PubChem CID: 2906176

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8026266
• LogD (pH = 7.4): 2.8026266
• Log P: 2.8026266
• Molar Refractivity: 85.2131 cm^3
• Polarizability: 34.433945 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds