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

• ChemBase ID: 193685
• Molecular Formular: C25H19ClO6
• Molecular Mass: 450.86776
• Monoisotopic Mass: 450.08701601
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1c(Cl)cccc1)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)oc2c(c1=O)ccc(c2)OC(=O)c1ccccc1Cl
• InChI: InChI=1S/C25H19ClO6/c1-14-23(15-8-11-20(29-2)22(12-15)30-3)24(27)18-10-9-16(13-21(18)31-14)32-25(28)17-6-4-5-7-19(17)26/h4-13H,1-3H3
• InChIKey: WASSXOUWQINIMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249595
• PubChem CID: 1427210

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.4897785
• LogD (pH = 7.4): 5.4897785
• Log P: 5.4897785
• Molar Refractivity: 121.0934 cm^3
• Polarizability: 46.201084 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds