4-[(Z)-4-chloro-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol

C26H28ClNO2 — CID 3035198

IUPAC4-[(Z)-4-chloro-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
SMILESCN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C26H28ClNO2/c1-28(2)18-19-30-24-14-10-22(11-15-24)26(21-8-12-23(29)13-9-21)25(16-17-27)20-6-4-3-5-7-20/h3-15,29H,16-19H2,1-2H3/b26-25-
InChIKeyOIUCUUXSMIJSEB-QPLCGJKRSA-N
MW421.97 g/mol
LogP5.92
Rot. Bonds9

About 4-[(Z)-4-chloro-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol

4-[(Z)-4-chloro-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol (PubChem CID 3035198) has the molecular formula C26H28ClNO2 and a molecular weight of 421.97 g/mol. Its IUPAC name is 4-[(Z)-4-chloro-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol.

Molecular Properties

Compound Name4-[(Z)-4-chloro-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
PubChem CID3035198
Molecular FormulaC26H28ClNO2
Molecular Weight421.97 g/mol
Exact Mass421.18
IUPAC Name4-[(Z)-4-chloro-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
SMILESCN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C26H28ClNO2/c1-28(2)18-19-30-24-14-10-22(11-15-24)26(21-8-12-23(29)13-9-21)25(16-17-27)20-6-4-3-5-7-20/h3-15,29H,16-19H2,1-2H3/b26-25-
InChIKeyOIUCUUXSMIJSEB-QPLCGJKRSA-N
XLogP5.92
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.97
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

Tamoxifen
CID 2733526
4-Hydroxytamoxifen
CID 449459
Clomiphene
CID 2800
Triparanol
CID 6536
4-(1-(4-(2-(Dimethylamino)ethoxy)phenyl)-2-phenyl-1-buten-1-yl)phenol
CID 63062
Droloxifene
CID 3033767
Ospemifene
CID 3036505
Toremifene
CID 3005573
Enclomiphene
CID 1548953
Zuclomiphene
CID 1548955
Endoxifen
CID 10090750
Tesmilifene
CID 108092

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-4-chloro-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol?
The IUPAC name of 4-[(Z)-4-chloro-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol (CID 3035198) is 4-[(Z)-4-chloro-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol.
What is the SMILES notation for 4-[(Z)-4-chloro-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol?
The canonical SMILES for 4-[(Z)-4-chloro-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol is CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[(Z)-4-chloro-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol?
The InChIKey is OIUCUUXSMIJSEB-QPLCGJKRSA-N. The full InChI is InChI=1S/C26H28ClNO2/c1-28(2)18-19-30-24-14-10-22(11-15-24)26(21-8-12-23(29)13-9-21)25(16-17-27)20-6-4-3-5-7-20/h3-15,29H,16-19H2,1-2H3/b26-25-.
What are the key properties of 4-[(Z)-4-chloro-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol?
4-[(Z)-4-chloro-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol has a molecular weight of 421.97 g/mol, XLogP of 5.92, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-4-chloro-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol is sourced from PubChem (CID 3035198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).