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

• ChemBase ID: 194490
• Molecular Formular: C21H21ClO4
• Molecular Mass: 372.84204
• Monoisotopic Mass: 372.11283683
• SMILES: c12c(c(cc(=O)o1)CCCC)cc(c(c2)OCc1cc(OC)ccc1)Cl
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc(Cl)c(c2)OCc1cccc(c1)OC
• InChI: InChI=1S/C21H21ClO4/c1-3-4-7-15-10-21(23)26-19-12-20(18(22)11-17(15)19)25-13-14-6-5-8-16(9-14)24-2/h5-6,8-12H,3-4,7,13H2,1-2H3
• InChIKey: PGSUPBKOCCQEOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250400
• PubChem CID: 1748038

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.4296355
• LogD (pH = 7.4): 5.4296355
• Log P: 5.4296355
• Molar Refractivity: 101.9774 cm^3
• Polarizability: 39.57187 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds