4-butyl-7-[(3-methoxyphenyl)methoxy]-8-methyl-2H-chromen-2-one

• ChemBase ID: 188048
• Molecular Formular: C22H24O4
• Molecular Mass: 352.42356
• Monoisotopic Mass: 352.16745925
• SMILES: c12c(c(cc(=O)o1)CCCC)ccc(c2C)OCc1cc(OC)ccc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OCc1cccc(c1)OC
• InChI: InChI=1S/C22H24O4/c1-4-5-8-17-13-21(23)26-22-15(2)20(11-10-19(17)22)25-14-16-7-6-9-18(12-16)24-3/h6-7,9-13H,4-5,8,14H2,1-3H3
• InChIKey: KMQHZAMKVJZOSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-7-[(3-methoxyphenyl)methoxy]-8-methyl-2H-chromen-2-one
• IUPAC Traditional name: 4-butyl-7-[(3-methoxyphenyl)methoxy]-8-methylchromen-2-one

Database IDs

• PubChem SID: 164243958
• PubChem CID: 1774062

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.339012
• LogD (pH = 7.4): 5.339012
• Log P: 5.339012
• Molar Refractivity: 102.2138 cm^3
• Polarizability: 39.45424 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