4-{ethyl[(4-methoxyphenyl)methyl]amino}but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate

• ChemBase ID: 168666
• Molecular Formular: C28H35NO4
• Molecular Mass: 449.5818
• Monoisotopic Mass: 449.25660861
• SMILES: C1CCC(CC1)C(c1ccccc1)(O)C(=O)OCC#CCN(Cc1ccc(cc1)OC)CC
• Canonical SMILES: CCN(Cc1ccc(cc1)OC)CC#CCOC(=O)C(c1ccccc1)(C1CCCCC1)O
• InChI: InChI=1S/C28H35NO4/c1-3-29(22-23-16-18-26(32-2)19-17-23)20-10-11-21-33-27(30)28(31,24-12-6-4-7-13-24)25-14-8-5-9-15-25/h4,6-7,12-13,16-19,25,31H,3,5,8-9,14-15,20-22H2,1-2H3
• InChIKey: ACFBHRDVWZCUKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{ethyl[(4-methoxyphenyl)methyl]amino}but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate
• IUPAC Traditional name: 4-{ethyl[(4-methoxyphenyl)methyl]amino}but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate
• Synonyms: α-Cyclohexyl-α-hydroxy-benzeneacetic Acid 4-[Ethyl[(4-methoxyphenyl)methyl]amino]-2-butyn-1-yl Ester; 4-[N-Ethyl-(4-methoxyphenyl)methylamino]-2-butynyl-2-cyclohexyl-2-hydroxybenzene Acetate

Database IDs

• CAS Number: 181647-10-9
• PubChem SID: 162262798
• PubChem CID: 5044225

CALCULATED PROPERTIES

• Acid pKa: 11.532137
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.097638
• LogD (pH = 7.4): 4.869072
• Log P: 5.6480694
• Molar Refractivity: 131.5895 cm^3
• Polarizability: 51.1445 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Ether; Ethyl Acetate
• Apperance: Light Yellow Oil