3-[(E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol

C25H27NO2 — CID 3035880

IUPAC3-[(E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
SMILESCC/C(=C(/c1ccc(OCCNC)cc1)c1cccc(O)c1)c1ccccc1
InChIInChI=1S/C25H27NO2/c1-3-24(19-8-5-4-6-9-19)25(21-10-7-11-22(27)18-21)20-12-14-23(15-13-20)28-17-16-26-2/h4-15,18,26-27H,3,16-17H2,1-2H3/b25-24+
InChIKeyQPHNKIXIKDPNDI-OCOZRVBESA-N
MW373.50 g/mol
LogP5.36
Rot. Bonds8

About 3-[(E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol

3-[(E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol (PubChem CID 3035880) has the molecular formula C25H27NO2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 3-[(E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol.

Molecular Properties

Compound Name3-[(E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
PubChem CID3035880
Molecular FormulaC25H27NO2
Molecular Weight373.50 g/mol
Exact Mass373.20
IUPAC Name3-[(E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
SMILESCC/C(=C(/c1ccc(OCCNC)cc1)c1cccc(O)c1)c1ccccc1
InChIInChI=1S/C25H27NO2/c1-3-24(19-8-5-4-6-9-19)25(21-10-7-11-22(27)18-21)20-12-14-23(15-13-20)28-17-16-26-2/h4-15,18,26-27H,3,16-17H2,1-2H3/b25-24+
InChIKeyQPHNKIXIKDPNDI-OCOZRVBESA-N
XLogP5.36
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 55.36
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-[(Z)-1-[4-[2-(ethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 13106546
4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol;hydrochloride
CID 54613017
bis(3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol);hydrochloride
CID 174812460
[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
N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]formamide
CID 176680471
1-butoxy-4-[(Z)-1,2-diphenylbut-1-enyl]benzene
CID 149186227
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
6-[2-[4-[2-(methylamino)ethoxy]phenyl]-3-phenylpent-2-enyl]pyridin-3-ol
CID 123768993
N,N-dimethyl-6-[4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]peroxyhexan-1-amine
CID 143870390
1-[(Z)-1,2-diphenylbut-1-enyl]-4-(2-phenylmethoxyethoxy)benzene
CID 121473019

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol?
The IUPAC name of 3-[(E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol (CID 3035880) is 3-[(E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol.
What is the SMILES notation for 3-[(E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol?
The canonical SMILES for 3-[(E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol is CC/C(=C(/c1ccc(OCCNC)cc1)c1cccc(O)c1)c1ccccc1.
What is the InChIKey of 3-[(E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol?
The InChIKey is QPHNKIXIKDPNDI-OCOZRVBESA-N. The full InChI is InChI=1S/C25H27NO2/c1-3-24(19-8-5-4-6-9-19)25(21-10-7-11-22(27)18-21)20-12-14-23(15-13-20)28-17-16-26-2/h4-15,18,26-27H,3,16-17H2,1-2H3/b25-24+.
What are the key properties of 3-[(E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol?
3-[(E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol has a molecular weight of 373.50 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol is sourced from PubChem (CID 3035880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).