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

• ChemBase ID: 189710
• Molecular Formular: C30H29ClO6
• Molecular Mass: 521.00066
• Monoisotopic Mass: 520.16526633
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1cc(c(cc1)OC)OC)c(c2)CCCCCC)c1ccc(cc1)Cl
• Canonical SMILES: CCCCCCc1cc2c(cc1OC(=O)c1ccc(c(c1)OC)OC)occ(c2=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C30H29ClO6/c1-4-5-6-7-8-20-15-23-27(36-18-24(29(23)32)19-9-12-22(31)13-10-19)17-26(20)37-30(33)21-11-14-25(34-2)28(16-21)35-3/h9-18H,4-8H2,1-3H3
• InChIKey: SPVONWSUYUXSGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245620
• PubChem CID: 1563550

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 8.023971
• LogD (pH = 7.4): 8.023971
• Log P: 8.023971
• Molar Refractivity: 143.3205 cm^3
• Polarizability: 55.295605 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds