4-(2,2-dimethyloxan-4-yl)-1-[(4-methoxyphenyl)amino]-4-phenylbutan-2-one

• ChemBase ID: 195841
• Molecular Formular: C24H31NO3
• Molecular Mass: 381.50784
• Monoisotopic Mass: 381.23039386
• SMILES: C(C1CC(OCC1)(C)C)(CC(=O)CNc1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)NCC(=O)CC(c1ccccc1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C24H31NO3/c1-24(2)16-19(13-14-28-24)23(18-7-5-4-6-8-18)15-21(26)17-25-20-9-11-22(27-3)12-10-20/h4-12,19,23,25H,13-17H2,1-3H3
• InChIKey: MQROWIHUQBYQQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2-dimethyloxan-4-yl)-1-[(4-methoxyphenyl)amino]-4-phenylbutan-2-one
• IUPAC Traditional name: 4-(2,2-dimethyloxan-4-yl)-1-[(4-methoxyphenyl)amino]-4-phenylbutan-2-one

Database IDs

• PubChem SID: 164251751
• PubChem CID: 4220263

CALCULATED PROPERTIES

• Acid pKa: 17.898901
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.256316
• LogD (pH = 7.4): 4.2679615
• Log P: 4.268112
• Molar Refractivity: 113.9781 cm^3
• Polarizability: 43.880917 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds