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

• ChemBase ID: 189558
• Molecular Formular: C29H27ClO4
• Molecular Mass: 474.97528
• Monoisotopic Mass: 474.15978702
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1cc(ccc1)C)c(c2)CCCCCC)c1ccc(cc1)Cl
• Canonical SMILES: CCCCCCc1cc2c(cc1OC(=O)c1cccc(c1)C)occ(c2=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C29H27ClO4/c1-3-4-5-6-9-21-16-24-27(17-26(21)34-29(32)22-10-7-8-19(2)15-22)33-18-25(28(24)31)20-11-13-23(30)14-12-20/h7-8,10-18H,3-6,9H2,1-2H3
• InChIKey: WJRIKLFRUJOCNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245468
• PubChem CID: 1563537

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.852735
• LogD (pH = 7.4): 8.852735
• Log P: 8.852735
• Molar Refractivity: 135.4353 cm^3
• Polarizability: 52.01614 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds