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

• ChemBase ID: 193573
• Molecular Formular: C24H17ClO5
• Molecular Mass: 420.84178
• Monoisotopic Mass: 420.07645132
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1c(Cl)cccc1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1c(C)oc2c(c1=O)ccc(c2)OC(=O)c1ccccc1Cl
• InChI: InChI=1S/C24H17ClO5/c1-14-22(15-7-9-16(28-2)10-8-15)23(26)19-12-11-17(13-21(19)29-14)30-24(27)18-5-3-4-6-20(18)25/h3-13H,1-2H3
• InChIKey: FRMLVAXKVHTDOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249483
• PubChem CID: 1425028

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.64745
• LogD (pH = 7.4): 5.64745
• Log P: 5.64745
• Molar Refractivity: 114.6302 cm^3
• Polarizability: 43.66784 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds