7-(3,3-dimethyl-2-oxobutoxy)-6-hexyl-4-phenyl-2H-chromen-2-one

• ChemBase ID: 196589
• Molecular Formular: C27H32O4
• Molecular Mass: 420.54058
• Monoisotopic Mass: 420.2300595
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)CCCCCC)OCC(=O)C(C)(C)C)c1ccccc1
• Canonical SMILES: CCCCCCc1cc2c(cc1OCC(=O)C(C)(C)C)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C27H32O4/c1-5-6-7-9-14-20-15-22-21(19-12-10-8-11-13-19)16-26(29)31-24(22)17-23(20)30-18-25(28)27(2,3)4/h8,10-13,15-17H,5-7,9,14,18H2,1-4H3
• InChIKey: WIVYFQCTFZTIBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(3,3-dimethyl-2-oxobutoxy)-6-hexyl-4-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 7-(3,3-dimethyl-2-oxobutoxy)-6-hexyl-4-phenylchromen-2-one

Database IDs

• PubChem SID: 164252499
• PubChem CID: 1801260

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.402297
• LogD (pH = 7.4): 7.402297
• Log P: 7.402297
• Molar Refractivity: 132.9488 cm^3
• Polarizability: 48.060055 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds