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

• ChemBase ID: 226363
• Molecular Formular: C22H24O4
• Molecular Mass: 352.42356
• Monoisotopic Mass: 352.16745925
• SMILES: c1(=O)c(c(c2c(o1)cc(OCc1ccc(cc1)OC)cc2)C)CCCC
• Canonical SMILES: CCCCc1c(=O)oc2c(c1C)ccc(c2)OCc1ccc(cc1)OC
• InChI: InChI=1S/C22H24O4/c1-4-5-6-20-15(2)19-12-11-18(13-21(19)26-22(20)23)25-14-16-7-9-17(24-3)10-8-16/h7-13H,4-6,14H2,1-3H3
• InChIKey: HJBGTTONLZHDCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282273
• PubChem CID: 71692304

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2211413
• LogD (pH = 7.4): 5.2211413
• Log P: 5.2211413
• Molar Refractivity: 101.5297 cm^3
• Polarizability: 39.529747 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