4-[(E)-1-(4-butoxyphenyl)-2-phenylbut-1-enyl]phenol;4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;4-[2-phenyl-1-(4-propoxyphenyl)but-1-enyl]phenol

C76H81NO6 — CID 159610389

IUPAC4-[(E)-1-(4-butoxyphenyl)-2-phenylbut-1-enyl]phenol;4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;4-[2-phenyl-1-(4-propoxyphenyl)but-1-enyl]phenol
SMILESCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1.CCCCOc1ccc(/C(=C(\CC)c2ccccc2)c2ccc(O)cc2)cc1.CCCOc1ccc(C(=C(CC)c2ccccc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C26H28O2.C25H27NO2.C25H26O2/c1-3-5-19-28-24-17-13-22(14-18-24)26(21-11-15-23(27)16-12-21)25(4-2)20-9-7-6-8-10-20;1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2;1-3-18-27-23-16-12-21(13-17-23)25(20-10-14-22(26)15-11-20)24(4-2)19-8-6-5-7-9-19/h6-18,27H,3-5,19H2,1-2H3;4-16,26-27H,3,17-18H2,1-2H3;5-17,26H,3-4,18H2,1-2H3/b26-25+;25-24-;
InChIKeyMMPRTWXWMAJWAU-DCCJEVTHSA-N
MW1104.48 g/mol
LogP18.85
Rot. Bonds23

About 4-[(E)-1-(4-butoxyphenyl)-2-phenylbut-1-enyl]phenol;4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;4-[2-phenyl-1-(4-propoxyphenyl)but-1-enyl]phenol

4-[(E)-1-(4-butoxyphenyl)-2-phenylbut-1-enyl]phenol;4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;4-[2-phenyl-1-(4-propoxyphenyl)but-1-enyl]phenol (PubChem CID 159610389) has the molecular formula C76H81NO6 and a molecular weight of 1104.48 g/mol. Its IUPAC name is 4-[(E)-1-(4-butoxyphenyl)-2-phenylbut-1-enyl]phenol;4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;4-[2-phenyl-1-(4-propoxyphenyl)but-1-enyl]phenol.

Molecular Properties

Compound Name4-[(E)-1-(4-butoxyphenyl)-2-phenylbut-1-enyl]phenol;4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;4-[2-phenyl-1-(4-propoxyphenyl)but-1-enyl]phenol
PubChem CID159610389
Molecular FormulaC76H81NO6
Molecular Weight1104.48 g/mol
Exact Mass1103.61
IUPAC Name4-[(E)-1-(4-butoxyphenyl)-2-phenylbut-1-enyl]phenol;4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;4-[2-phenyl-1-(4-propoxyphenyl)but-1-enyl]phenol
SMILESCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1.CCCCOc1ccc(/C(=C(\CC)c2ccccc2)c2ccc(O)cc2)cc1.CCCOc1ccc(C(=C(CC)c2ccccc2)c2ccc(O)cc2)cc1
InChIInChI=1S/C26H28O2.C25H27NO2.C25H26O2/c1-3-5-19-28-24-17-13-22(14-18-24)26(21-11-15-23(27)16-12-21)25(4-2)20-9-7-6-8-10-20;1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2;1-3-18-27-23-16-12-21(13-17-23)25(20-10-14-22(26)15-11-20)24(4-2)19-8-6-5-7-9-19/h6-18,27H,3-5,19H2,1-2H3;4-16,26-27H,3,17-18H2,1-2H3;5-17,26H,3-4,18H2,1-2H3/b26-25+;25-24-;
InChIKeyMMPRTWXWMAJWAU-DCCJEVTHSA-N
XLogP18.85
TPSA100.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001104.48
LogP ≤ 518.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(E)-1-(4-butoxyphenyl)-2-phenylbut-1-enyl]phenol;4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;4-[2-phenyl-1-(4-propoxyphenyl)but-1-enyl]phenol with MolForge

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Related Compounds

4-Hydroxytamoxifen
CID 449459
4-(1-(4-(2-(Dimethylamino)ethoxy)phenyl)-2-phenyl-1-buten-1-yl)phenol
CID 63062
Droloxifene
CID 3033767
Endoxifen
CID 10090750
(E)-4-Hydroxytamoxifen
CID 5352135
4'-Hydroxytamoxifen
CID 5284643
Desmethyltamoxifen
CID 6378383
N,N-Didesmethyl Tamoxifen
CID 3036172
alpha-Hydroxytamoxifen
CID 3036580
Gsk5182
CID 6852176
4-hydroxy-N-desmethyltamoxifen
CID 3035980
Norendoxifen
CID 68037237

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-(4-butoxyphenyl)-2-phenylbut-1-enyl]phenol;4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;4-[2-phenyl-1-(4-propoxyphenyl)but-1-enyl]phenol?
The IUPAC name of 4-[(E)-1-(4-butoxyphenyl)-2-phenylbut-1-enyl]phenol;4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;4-[2-phenyl-1-(4-propoxyphenyl)but-1-enyl]phenol (CID 159610389) is 4-[(E)-1-(4-butoxyphenyl)-2-phenylbut-1-enyl]phenol;4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;4-[2-phenyl-1-(4-propoxyphenyl)but-1-enyl]phenol.
What is the SMILES notation for 4-[(E)-1-(4-butoxyphenyl)-2-phenylbut-1-enyl]phenol;4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;4-[2-phenyl-1-(4-propoxyphenyl)but-1-enyl]phenol?
The canonical SMILES for 4-[(E)-1-(4-butoxyphenyl)-2-phenylbut-1-enyl]phenol;4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;4-[2-phenyl-1-(4-propoxyphenyl)but-1-enyl]phenol is CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1.CCCCOc1ccc(/C(=C(\CC)c2ccccc2)c2ccc(O)cc2)cc1.CCCOc1ccc(C(=C(CC)c2ccccc2)c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[(E)-1-(4-butoxyphenyl)-2-phenylbut-1-enyl]phenol;4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;4-[2-phenyl-1-(4-propoxyphenyl)but-1-enyl]phenol?
The InChIKey is MMPRTWXWMAJWAU-DCCJEVTHSA-N. The full InChI is InChI=1S/C26H28O2.C25H27NO2.C25H26O2/c1-3-5-19-28-24-17-13-22(14-18-24)26(21-11-15-23(27)16-12-21)25(4-2)20-9-7-6-8-10-20;1-3-24(19-7-5-4-6-8-19)25(20-9-13-22(27)14-10-20)21-11-15-23(16-12-21)28-18-17-26-2;1-3-18-27-23-16-12-21(13-17-23)25(20-10-14-22(26)15-11-20)24(4-2)19-8-6-5-7-9-19/h6-18,27H,3-5,19H2,1-2H3;4-16,26-27H,3,17-18H2,1-2H3;5-17,26H,3-4,18H2,1-2H3/b26-25+;25-24-;.
What are the key properties of 4-[(E)-1-(4-butoxyphenyl)-2-phenylbut-1-enyl]phenol;4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;4-[2-phenyl-1-(4-propoxyphenyl)but-1-enyl]phenol?
4-[(E)-1-(4-butoxyphenyl)-2-phenylbut-1-enyl]phenol;4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;4-[2-phenyl-1-(4-propoxyphenyl)but-1-enyl]phenol has a molecular weight of 1104.48 g/mol, XLogP of 18.85, 23 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-(4-butoxyphenyl)-2-phenylbut-1-enyl]phenol;4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;4-[2-phenyl-1-(4-propoxyphenyl)but-1-enyl]phenol is sourced from PubChem (CID 159610389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).