4-[1-[4-(2-aminoethoxy)phenyl]-1-(4-hydroxyphenyl)but-1-en-2-yl]phenol

C48H50N2O6 — CID 159419574

IUPAC4-[1-[4-(2-aminoethoxy)phenyl]-1-(4-hydroxyphenyl)but-1-en-2-yl]phenol
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccc(O)cc1.CCC(=C(c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccc(O)cc1
InChIInChI=1S/2C24H25NO3/c2*1-2-23(17-3-9-20(26)10-4-17)24(18-5-11-21(27)12-6-18)19-7-13-22(14-8-19)28-16-15-25/h2*3-14,26-27H,2,15-16,25H2,1H3
InChIKeyLPPALDFWAITSEX-UHFFFAOYSA-N
MW750.94 g/mol
LogP9.61
Rot. Bonds14

About 4-[1-[4-(2-aminoethoxy)phenyl]-1-(4-hydroxyphenyl)but-1-en-2-yl]phenol

4-[1-[4-(2-aminoethoxy)phenyl]-1-(4-hydroxyphenyl)but-1-en-2-yl]phenol (PubChem CID 159419574) has the molecular formula C48H50N2O6 and a molecular weight of 750.94 g/mol. Its IUPAC name is 4-[1-[4-(2-aminoethoxy)phenyl]-1-(4-hydroxyphenyl)but-1-en-2-yl]phenol.

Molecular Properties

Compound Name4-[1-[4-(2-aminoethoxy)phenyl]-1-(4-hydroxyphenyl)but-1-en-2-yl]phenol
PubChem CID159419574
Molecular FormulaC48H50N2O6
Molecular Weight750.94 g/mol
Exact Mass750.37
IUPAC Name4-[1-[4-(2-aminoethoxy)phenyl]-1-(4-hydroxyphenyl)but-1-en-2-yl]phenol
SMILESCCC(=C(c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccc(O)cc1.CCC(=C(c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccc(O)cc1
InChIInChI=1S/2C24H25NO3/c2*1-2-23(17-3-9-20(26)10-4-17)24(18-5-11-21(27)12-6-18)19-7-13-22(14-8-19)28-16-15-25/h2*3-14,26-27H,2,15-16,25H2,1H3
InChIKeyLPPALDFWAITSEX-UHFFFAOYSA-N
XLogP9.61
TPSA151.42 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.94
LogP ≤ 59.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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
Endoxifen
CID 10090750
(E)-4-Hydroxytamoxifen
CID 5352135
4'-Hydroxytamoxifen
CID 5284643
Desmethyltamoxifen
CID 6378383
N,N-Didesmethyl Tamoxifen
CID 3036172
Gsk5182
CID 6852176
4-hydroxy-N-desmethyltamoxifen
CID 3035980
Norendoxifen
CID 68037237
Phenol,4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]-
CID 130621
alpha-Hydroxy-N-desmethyltamoxifen
CID 10474509

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(2-aminoethoxy)phenyl]-1-(4-hydroxyphenyl)but-1-en-2-yl]phenol?
The IUPAC name of 4-[1-[4-(2-aminoethoxy)phenyl]-1-(4-hydroxyphenyl)but-1-en-2-yl]phenol (CID 159419574) is 4-[1-[4-(2-aminoethoxy)phenyl]-1-(4-hydroxyphenyl)but-1-en-2-yl]phenol.
What is the SMILES notation for 4-[1-[4-(2-aminoethoxy)phenyl]-1-(4-hydroxyphenyl)but-1-en-2-yl]phenol?
The canonical SMILES for 4-[1-[4-(2-aminoethoxy)phenyl]-1-(4-hydroxyphenyl)but-1-en-2-yl]phenol is CCC(=C(c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccc(O)cc1.CCC(=C(c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccc(O)cc1.
What is the InChIKey of 4-[1-[4-(2-aminoethoxy)phenyl]-1-(4-hydroxyphenyl)but-1-en-2-yl]phenol?
The InChIKey is LPPALDFWAITSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H25NO3/c2*1-2-23(17-3-9-20(26)10-4-17)24(18-5-11-21(27)12-6-18)19-7-13-22(14-8-19)28-16-15-25/h2*3-14,26-27H,2,15-16,25H2,1H3.
What are the key properties of 4-[1-[4-(2-aminoethoxy)phenyl]-1-(4-hydroxyphenyl)but-1-en-2-yl]phenol?
4-[1-[4-(2-aminoethoxy)phenyl]-1-(4-hydroxyphenyl)but-1-en-2-yl]phenol has a molecular weight of 750.94 g/mol, XLogP of 9.61, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(2-aminoethoxy)phenyl]-1-(4-hydroxyphenyl)but-1-en-2-yl]phenol is sourced from PubChem (CID 159419574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).