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

• ChemBase ID: 189351
• Molecular Formular: C22H23ClO6
• Molecular Mass: 418.86742
• Monoisotopic Mass: 418.11831614
• SMILES: c12c(c(cc(=O)o1)CCC)cc(c(c2)OCc1cc(c(c(c1)OC)OC)OC)Cl
• Canonical SMILES: CCCc1cc(=O)oc2c1cc(Cl)c(c2)OCc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C22H23ClO6/c1-5-6-14-9-21(24)29-17-11-18(16(23)10-15(14)17)28-12-13-7-19(25-2)22(27-4)20(8-13)26-3/h7-11H,5-6,12H2,1-4H3
• InChIKey: WKUBEUINCJDMEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245261
• PubChem CID: 1325401

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.6697245
• LogD (pH = 7.4): 4.6697245
• Log P: 4.6697245
• Molar Refractivity: 110.3028 cm^3
• Polarizability: 42.803406 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds