6-chloro-3-hexyl-4-methyl-2-oxo-2H-chromen-7-yl 4-methoxybenzoate

• ChemBase ID: 194182
• Molecular Formular: C24H25ClO5
• Molecular Mass: 428.9053
• Monoisotopic Mass: 428.13905158
• SMILES: c1(c2c(oc(=O)c1CCCCCC)cc(OC(=O)c1ccc(cc1)OC)c(c2)Cl)C
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)cc(c(c2)OC(=O)c1ccc(cc1)OC)Cl
• InChI: InChI=1S/C24H25ClO5/c1-4-5-6-7-8-18-15(2)19-13-20(25)22(14-21(19)29-24(18)27)30-23(26)16-9-11-17(28-3)12-10-16/h9-14H,4-8H2,1-3H3
• InChIKey: YQFXLHWWCHUBHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250092
• PubChem CID: 5093975

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.8089566
• LogD (pH = 7.4): 6.8089566
• Log P: 6.8089566
• Molar Refractivity: 116.2636 cm^3
• Polarizability: 45.150356 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds