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

• ChemBase ID: 194288
• Molecular Formular: C21H21ClO4
• Molecular Mass: 372.84204
• Monoisotopic Mass: 372.11283683
• SMILES: c12c(c(cc(=O)o1)CCCC)cc(c(c2)OCc1c(OC)cccc1)Cl
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc(Cl)c(c2)OCc1ccccc1OC
• InChI: InChI=1S/C21H21ClO4/c1-3-4-7-14-10-21(23)26-19-12-20(17(22)11-16(14)19)25-13-15-8-5-6-9-18(15)24-2/h5-6,8-12H,3-4,7,13H2,1-2H3
• InChIKey: XJJKVCWGUIVZPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250198
• PubChem CID: 2235032

CALCULATED PROPERTIES

• LogD (pH = 5.5): 5.4296355
• LogD (pH = 7.4): 5.4296355
• Log P: 5.4296355
• Molar Refractivity: 101.9774 cm^3
• Polarizability: 39.57214 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• H Acceptors: 3
• H Donor: 0

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds