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

• ChemBase ID: 188191
• Molecular Formular: C24H28O4
• Molecular Mass: 380.47672
• Monoisotopic Mass: 380.19875938
• SMILES: c1(=O)c(c(c2c(o1)cc(OCc1ccc(cc1)OC)cc2)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2)OCc1ccc(cc1)OC
• InChI: InChI=1S/C24H28O4/c1-4-5-6-7-8-22-17(2)21-14-13-20(15-23(21)28-24(22)25)27-16-18-9-11-19(26-3)12-10-18/h9-15H,4-8,16H2,1-3H3
• InChIKey: MYUVIJOCHIMTAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244101
• PubChem CID: 1774285

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.1102786
• LogD (pH = 7.4): 6.1102786
• Log P: 6.1102786
• Molar Refractivity: 110.7317 cm^3
• Polarizability: 43.216724 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds