Molecule ID: 449459

IUPAC Name: 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol

Description: The molecule is a tertiary amino compound that is tamoxifen in which the phenyl group which is in a Z- relationship to the ethyl substituent is hydroxylated at the para- position. It is the active metabolite of tamoxifen. It has a role as an antineoplastic agent, an estrogen receptor antagonist and a metabolite. It is a tertiary amino compound and a member of phenols. It derives from a tamoxifen.

SMILES: CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1

SELFIES: [C][C][/C][=Branch2][Ring1][P][=C][Branch1][N][\C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][O][C][C][N][Branch1][C][C][C][C][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]

InChI: InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-

Molecular Properties:
- Polar Surface Area: 32.7 Ų
- LogP: 6.8