4-butyl-6-chloro-7-[(3,4,5-trimethoxyphenyl)methoxy]-2H-chromen-2-one

• ChemBase ID: 189024
• Molecular Formular: C23H25ClO6
• Molecular Mass: 432.894
• Monoisotopic Mass: 432.1339662
• SMILES: c12c(c(cc(=O)o1)CCCC)cc(c(c2)OCc1cc(c(c(c1)OC)OC)OC)Cl
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc(Cl)c(c2)OCc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C23H25ClO6/c1-5-6-7-15-10-22(25)30-18-12-19(17(24)11-16(15)18)29-13-14-8-20(26-2)23(28-4)21(9-14)27-3/h8-12H,5-7,13H2,1-4H3
• InChIKey: FFDCEFNFRDDDBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-6-chloro-7-[(3,4,5-trimethoxyphenyl)methoxy]-2H-chromen-2-one
• IUPAC Traditional name: 4-butyl-6-chloro-7-[(3,4,5-trimethoxyphenyl)methoxy]chromen-2-one

Database IDs

• PubChem SID: 164244934
• PubChem CID: 1789160

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.114293
• LogD (pH = 7.4): 5.114293
• Log P: 5.114293
• Molar Refractivity: 114.9038 cm^3
• Polarizability: 44.63846 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds