3-(4-chlorophenyl)-6-hexyl-4-oxo-4H-chromen-7-yl benzoate

• ChemBase ID: 189591
• Molecular Formular: C28H25ClO4
• Molecular Mass: 460.9487
• Monoisotopic Mass: 460.14413696
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1ccccc1)c(c2)CCCCCC)c1ccc(cc1)Cl
• Canonical SMILES: CCCCCCc1cc2c(cc1OC(=O)c1ccccc1)occ(c2=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C28H25ClO4/c1-2-3-4-6-11-21-16-23-26(17-25(21)33-28(31)20-9-7-5-8-10-20)32-18-24(27(23)30)19-12-14-22(29)15-13-19/h5,7-10,12-18H,2-4,6,11H2,1H3
• InChIKey: RNTAUTZKJFBWHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-6-hexyl-4-oxo-4H-chromen-7-yl benzoate
• IUPAC Traditional name: 3-(4-chlorophenyl)-6-hexyl-4-oxochromen-7-yl benzoate

Database IDs

• PubChem SID: 164245501
• PubChem CID: 1563535

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.3393135
• LogD (pH = 7.4): 8.3393135
• Log P: 8.3393135
• Molar Refractivity: 130.3941 cm^3
• Polarizability: 50.25137 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds