[(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)(methyl)carbamoyl]methyl acetate

• ChemBase ID: 173222
• Molecular Formular: C29H31NO4
• Molecular Mass: 457.56074
• Monoisotopic Mass: 457.22530848
• SMILES: c1c(ccc(c1)/C(=C(/CC)\c1ccccc1)/c1ccccc1)OCCN(C(=O)COC(=O)C)C
• Canonical SMILES: CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C(=O)COC(=O)C)C)/c1ccccc1
• InChI: InChI=1S/C29H31NO4/c1-4-27(23-11-7-5-8-12-23)29(24-13-9-6-10-14-24)25-15-17-26(18-16-25)33-20-19-30(3)28(32)21-34-22(2)31/h5-18H,4,19-21H2,1-3H3/b29-27-
• InChIKey: YFZOMDVVUXMWFJ-OHYPFYFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)(methyl)carbamoyl]methyl acetate
• IUPAC Traditional name: [(2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)(methyl)carbamoyl]methyl acetate
• Synonyms: 2-(Acetyloxy)-N-[2-[4-(1,2-diphenyl-1-buten-1-yl)phenoxy]ethyl]-N-methylacetamide; N-Methyl-N-(2-acetoxyacetyl) Tamoxifen

Database IDs

• CAS Number: 1076198-47-4
• PubChem SID: 164229132
• PubChem CID: 29983249

CALCULATED PROPERTIES

• Acid pKa: 19.4921
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2019935
• LogD (pH = 7.4): 5.2019935
• Log P: 5.2019935
• Molar Refractivity: 143.5557 cm^3
• Polarizability: 52.332806 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Diethyl Ether; Ethyl Acetate; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - M275300

Tamoxifen (T006000) analogue.