6-chloro-3-hexyl-4-methyl-2-oxo-2H-chromen-7-yl 3,4,5-trimethoxybenzoate

• ChemBase ID: 193781
• Molecular Formular: C26H29ClO7
• Molecular Mass: 488.95726
• Monoisotopic Mass: 488.16018095
• SMILES: c1(c2c(oc(=O)c1CCCCCC)cc(OC(=O)c1cc(c(c(c1)OC)OC)OC)c(c2)Cl)C
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)cc(c(c2)OC(=O)c1cc(OC)c(c(c1)OC)OC)Cl
• InChI: InChI=1S/C26H29ClO7/c1-6-7-8-9-10-17-15(2)18-13-19(27)21(14-20(18)33-26(17)29)34-25(28)16-11-22(30-3)24(32-5)23(12-16)31-4/h11-14H,6-10H2,1-5H3
• InChIKey: DOYJVQDJNYTTHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-hexyl-4-methyl-2-oxo-2H-chromen-7-yl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: 6-chloro-3-hexyl-4-methyl-2-oxochromen-7-yl 3,4,5-trimethoxybenzoate

Database IDs

• PubChem SID: 164249691
• PubChem CID: 1796348

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.493614
• LogD (pH = 7.4): 6.493614
• Log P: 6.493614
• Molar Refractivity: 129.19 cm^3
• Polarizability: 50.222973 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds