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

• ChemBase ID: 189593
• Molecular Formular: C23H15ClO5
• Molecular Mass: 406.8152
• Monoisotopic Mass: 406.06080126
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1c(OC)cccc1)cc2)c1c(Cl)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Oc1ccc2c(c1)occ(c2=O)c1ccccc1Cl
• InChI: InChI=1S/C23H15ClO5/c1-27-20-9-5-3-7-17(20)23(26)29-14-10-11-16-21(12-14)28-13-18(22(16)25)15-6-2-4-8-19(15)24/h2-13H,1H3
• InChIKey: LHJCOHFESRJMHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245503
• PubChem CID: 1562840

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: 41.82172 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds