3-(2-chlorophenyl)-4-oxo-4H-chromen-7-yl 4-methoxybenzoate

• ChemBase ID: 193551
• Molecular Formular: C23H15ClO5
• Molecular Mass: 406.8152
• Monoisotopic Mass: 406.06080126
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1ccc(cc1)OC)cc2)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)Oc1ccc2c(c1)occ(c2=O)c1ccccc1Cl
• InChI: InChI=1S/C23H15ClO5/c1-27-15-8-6-14(7-9-15)23(26)29-16-10-11-18-21(12-16)28-13-19(22(18)25)17-4-2-3-5-20(17)24/h2-13H,1H3
• InChIKey: RGFOIHCISCPIHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-4-oxo-4H-chromen-7-yl 4-methoxybenzoate
• IUPAC Traditional name: 3-(2-chlorophenyl)-4-oxochromen-7-yl 4-methoxybenzoate

Database IDs

• PubChem SID: 164249461
• PubChem CID: 1562841

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.4453773
• LogD (pH = 7.4): 5.4453773
• Log P: 5.4453773
• Molar Refractivity: 108.8111 cm^3
• Polarizability: 41.819016 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