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

• ChemBase ID: 189721
• Molecular Formular: C29H27ClO5
• Molecular Mass: 490.97468
• Monoisotopic Mass: 490.15470164
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1ccc(cc1)OC)c(c2)CCCCCC)c1ccc(cc1)Cl
• Canonical SMILES: CCCCCCc1cc2c(cc1OC(=O)c1ccc(cc1)OC)occ(c2=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C29H27ClO5/c1-3-4-5-6-7-21-16-24-27(34-18-25(28(24)31)19-8-12-22(30)13-9-19)17-26(21)35-29(32)20-10-14-23(33-2)15-11-20/h8-18H,3-7H2,1-2H3
• InChIKey: NYYCUVCHRWOZAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245631
• PubChem CID: 1563545

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 8.181642
• LogD (pH = 7.4): 8.181642
• Log P: 8.181642
• Molar Refractivity: 136.8573 cm^3
• Polarizability: 52.76958 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds