4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;hydrochloride

C25H28ClNO2 — CID 54613017

IUPAC4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;hydrochloride
SMILESCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1.Cl
InChIInChI=1S/C25H27NO2.ClH/c1-3-24(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;/h4-16,26-27H,3,17-18H2,1-2H3;1H/b25-24-;
InChIKeyRPFIMPDXTABYCN-BJFQDICYSA-N
MW409.96 g/mol
LogP5.78
Rot. Bonds8

About 4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;hydrochloride

4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;hydrochloride (PubChem CID 54613017) has the molecular formula C25H28ClNO2 and a molecular weight of 409.96 g/mol. Its IUPAC name is 4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;hydrochloride
PubChem CID54613017
Molecular FormulaC25H28ClNO2
Molecular Weight409.96 g/mol
Exact Mass409.18
IUPAC Name4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;hydrochloride
SMILESCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1.Cl
InChIInChI=1S/C25H27NO2.ClH/c1-3-24(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;/h4-16,26-27H,3,17-18H2,1-2H3;1H/b25-24-;
InChIKeyRPFIMPDXTABYCN-BJFQDICYSA-N
XLogP5.78
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.96
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 3035880
N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]formamide
CID 176680471
4-[(E)-1-[6-[2-(methylamino)ethoxy]-3-pyridinyl]-2-phenylbut-1-enyl]phenol
CID 71617143
4-[(Z)-1-[4-(2-chloroethoxy)phenyl]-2-phenylbut-1-enyl]phenol
CID 6372844
[4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] dihydrogen phosphate;phosphoric acid
CID 173074726
2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N-methylethanamine
CID 70876118
1-butoxy-4-[(Z)-1,2-diphenylbut-1-enyl]benzene
CID 149186227
3-[(Z)-1-[4-[2-(ethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 13106546
6-[2-[4-[2-(methylamino)ethoxy]phenyl]-3-phenylpent-2-enyl]pyridin-3-ol
CID 123768993
4-[(Z)-1-[4-[6-(dimethylamino)hexoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 70452870
4-[(E)-1-[4-(2-aminoethoxy)phenyl]-1-(4-hydroxyphenyl)but-1-en-2-yl]phenol
CID 73386689
4-[1-[4-[2-[2-aminooxyethyl(methyl)amino]ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 90864910

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;hydrochloride?
The IUPAC name of 4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;hydrochloride (CID 54613017) is 4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;hydrochloride.
What is the SMILES notation for 4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;hydrochloride?
The canonical SMILES for 4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;hydrochloride is CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1.Cl.
What is the InChIKey of 4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;hydrochloride?
The InChIKey is RPFIMPDXTABYCN-BJFQDICYSA-N. The full InChI is InChI=1S/C25H27NO2.ClH/c1-3-24(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;/h4-16,26-27H,3,17-18H2,1-2H3;1H/b25-24-;.
What are the key properties of 4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;hydrochloride?
4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;hydrochloride has a molecular weight of 409.96 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;hydrochloride is sourced from PubChem (CID 54613017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).