4-[(E)-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]benzonitrile

C29H32N2O — CID 139774948

IUPAC4-[(E)-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]benzonitrile
SMILESCC/C(=C(/c1ccc(C#N)cc1)c1ccc(OCCN(CC)CC)cc1)c1ccccc1
InChIInChI=1S/C29H32N2O/c1-4-28(24-10-8-7-9-11-24)29(25-14-12-23(22-30)13-15-25)26-16-18-27(19-17-26)32-21-20-31(5-2)6-3/h7-19H,4-6,20-21H2,1-3H3/b29-28+
InChIKeyYERUFNOASWKUGT-ZQHSETAFSA-N
MW424.59 g/mol
LogP6.65
Rot. Bonds10

About 4-[(E)-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]benzonitrile

4-[(E)-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]benzonitrile (PubChem CID 139774948) has the molecular formula C29H32N2O and a molecular weight of 424.59 g/mol. Its IUPAC name is 4-[(E)-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]benzonitrile
PubChem CID139774948
Molecular FormulaC29H32N2O
Molecular Weight424.59 g/mol
Exact Mass424.25
IUPAC Name4-[(E)-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]benzonitrile
SMILESCC/C(=C(/c1ccc(C#N)cc1)c1ccc(OCCN(CC)CC)cc1)c1ccccc1
InChIInChI=1S/C29H32N2O/c1-4-28(24-10-8-7-9-11-24)29(25-14-12-23(22-30)13-15-25)26-16-18-27(19-17-26)32-21-20-31(5-2)6-3/h7-19H,4-6,20-21H2,1-3H3/b29-28+
InChIKeyYERUFNOASWKUGT-ZQHSETAFSA-N
XLogP6.65
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-(diethylamino)ethoxy]phenyl]-2,3-diphenylprop-2-en-1-amine
CID 54115203
2-[4-[(Z)-1,2-diphenylprop-1-enyl]phenoxy]-N,N-diethylethanamine
CID 145071342
1-butoxy-4-[(Z)-1,2-diphenylbut-1-enyl]benzene
CID 149186227
4-[(E)-4-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 177495982
N,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 3037296
2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;hydrobromide
CID 157036879
1-(5-bromopentoxy)-4-(1,2-diphenylbut-1-enyl)benzene
CID 67653107
N-[2-[4-(1,2-diphenylbut-1-enyl)phenoxy]ethyl]-N-methylpropanamide
CID 166643688
N-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl]-N-methylformamide
CID 57485486
2-[4-[(E)-1-(3-methoxyphenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 177403376
CID 123937819
CID 123937819
1-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-methylpropan-2-ol
CID 67854533

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]benzonitrile?
The IUPAC name of 4-[(E)-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]benzonitrile (CID 139774948) is 4-[(E)-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]benzonitrile is CC/C(=C(/c1ccc(C#N)cc1)c1ccc(OCCN(CC)CC)cc1)c1ccccc1.
What is the InChIKey of 4-[(E)-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]benzonitrile?
The InChIKey is YERUFNOASWKUGT-ZQHSETAFSA-N. The full InChI is InChI=1S/C29H32N2O/c1-4-28(24-10-8-7-9-11-24)29(25-14-12-23(22-30)13-15-25)26-16-18-27(19-17-26)32-21-20-31(5-2)6-3/h7-19H,4-6,20-21H2,1-3H3/b29-28+.
What are the key properties of 4-[(E)-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]benzonitrile?
4-[(E)-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]benzonitrile has a molecular weight of 424.59 g/mol, XLogP of 6.65, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]benzonitrile is sourced from PubChem (CID 139774948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).