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

• ChemBase ID: 189760
• Molecular Formular: C22H13ClO4
• Molecular Mass: 376.78922
• Monoisotopic Mass: 376.05023658
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)c1c(Cl)cccc1)cc2)c1ccccc1
• Canonical SMILES: O=c1oc2cc(ccc2c(c1)c1ccccc1)OC(=O)c1ccccc1Cl
• InChI: InChI=1S/C22H13ClO4/c23-19-9-5-4-8-17(19)22(25)26-15-10-11-16-18(14-6-2-1-3-7-14)13-21(24)27-20(16)12-15/h1-13H
• InChIKey: TZVKQFXAEANTAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245670
• PubChem CID: 1572028

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: 39.317654 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