2-oxo-4-phenyl-2H-chromen-7-yl 3-chlorobenzoate

• ChemBase ID: 189585
• Molecular Formular: C22H13ClO4
• Molecular Mass: 376.78922
• Monoisotopic Mass: 376.05023658
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)c1cc(Cl)ccc1)cc2)c1ccccc1
• Canonical SMILES: Clc1cccc(c1)C(=O)Oc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C22H13ClO4/c23-16-8-4-7-15(11-16)22(25)26-17-9-10-18-19(14-5-2-1-3-6-14)13-21(24)27-20(18)12-17/h1-13H
• InChIKey: LYNKXMICPDXFOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-4-phenyl-2H-chromen-7-yl 3-chlorobenzoate
• IUPAC Traditional name: 2-oxo-4-phenylchromen-7-yl 3-chlorobenzoate

Database IDs

• PubChem SID: 164245495
• PubChem CID: 1572030

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.4820385
• LogD (pH = 7.4): 5.4820385
• Log P: 5.4820385
• Molar Refractivity: 111.709 cm^3
• Polarizability: 39.29841 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds