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

• ChemBase ID: 194379
• Molecular Formular: C23H23ClO7
• Molecular Mass: 446.87752
• Monoisotopic Mass: 446.11323076
• SMILES: c12c(c(cc(=O)o1)CCCC)cc(c(c2)OC(=O)c1cc(c(c(c1)OC)OC)OC)Cl
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc(Cl)c(c2)OC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C23H23ClO7/c1-5-6-7-13-10-21(25)30-17-12-18(16(24)11-15(13)17)31-23(26)14-8-19(27-2)22(29-4)20(9-14)28-3/h8-12H,5-7H2,1-4H3
• InChIKey: WAUBFKVJIYQEBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250289
• PubChem CID: 5131389

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.2089267
• LogD (pH = 7.4): 5.2089267
• Log P: 5.2089267
• Molar Refractivity: 115.6309 cm^3
• Polarizability: 44.72283 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds