4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]benzaldehyde;4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]benzonitrile

C38H41N3O — CID 158727090

IUPAC4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]benzaldehyde;4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]benzonitrile
SMILESCCN(CC)c1ccc(/C=C/c2ccc(C#N)cc2)cc1.CCN(CC)c1ccc(/C=C/c2ccc(C=O)cc2)cc1
InChIInChI=1S/C19H20N2.C19H21NO/c1-3-21(4-2)19-13-11-17(12-14-19)6-5-16-7-9-18(15-20)10-8-16;1-3-20(4-2)19-13-11-17(12-14-19)6-5-16-7-9-18(15-21)10-8-16/h5-14H,3-4H2,1-2H3;5-15H,3-4H2,1-2H3/b2*6-5+
InChIKeyIKQIUJFWQZMOQP-HBVWGTQWSA-N
MW555.77 g/mol
LogP9.09
Rot. Bonds11

About 4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]benzaldehyde;4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]benzonitrile

4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]benzaldehyde;4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]benzonitrile (PubChem CID 158727090) has the molecular formula C38H41N3O and a molecular weight of 555.77 g/mol. Its IUPAC name is 4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]benzaldehyde;4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]benzaldehyde;4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]benzonitrile
PubChem CID158727090
Molecular FormulaC38H41N3O
Molecular Weight555.77 g/mol
Exact Mass555.32
IUPAC Name4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]benzaldehyde;4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]benzonitrile
SMILESCCN(CC)c1ccc(/C=C/c2ccc(C#N)cc2)cc1.CCN(CC)c1ccc(/C=C/c2ccc(C=O)cc2)cc1
InChIInChI=1S/C19H20N2.C19H21NO/c1-3-21(4-2)19-13-11-17(12-14-19)6-5-16-7-9-18(15-20)10-8-16;1-3-20(4-2)19-13-11-17(12-14-19)6-5-16-7-9-18(15-21)10-8-16/h5-14H,3-4H2,1-2H3;5-15H,3-4H2,1-2H3/b2*6-5+
InChIKeyIKQIUJFWQZMOQP-HBVWGTQWSA-N
XLogP9.09
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.77
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-formylbenzonitrile;methane
CID 143070509
4-[2-[3,5-bis[2-[4-(diethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diethylaniline
CID 57028933
4-[ethyl(prop-2-enyl)amino]benzonitrile
CID 78958833
4-[(Z)-2-(4-cyanophenyl)ethenyl]benzonitrile
CID 10857270
4-[2-[4-(diethylamino)phenyl]ethenyl]-N,N-dimethylaniline
CID 71427638
4-[2-[4-[4-[2-(4-formylphenyl)ethenyl]-N-[4-[2-(4-formylphenyl)ethenyl]phenyl]anilino]phenyl]ethenyl]benzaldehyde
CID 85434462
4-[(E)-2-[3-[(E)-2-[4-(diethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-diethylaniline
CID 102038782
4-[(E)-2-[4-[2-[1-[2-[2-[4-[(E)-2-(4-cyanophenyl)ethenyl]-N-ethylanilino]ethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethyl-ethylamino]phenyl]ethenyl]benzonitrile
CID 101494496
2-[3-[4-(diethylamino)phenyl]prop-2-enylidene]propanedinitrile
CID 71442310
4-[(E)-2-(3,5-dimethylphenyl)ethenyl]-N,N-diethylaniline
CID 122629396
4-(4-cyano-N-ethylanilino)benzonitrile
CID 102137566
4-(diethylamino)benzaldehyde;phenylsulfanylbenzene
CID 172832620

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]benzaldehyde;4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]benzonitrile?
The IUPAC name of 4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]benzaldehyde;4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]benzonitrile (CID 158727090) is 4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]benzaldehyde;4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]benzonitrile.
What is the SMILES notation for 4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]benzaldehyde;4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]benzonitrile?
The canonical SMILES for 4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]benzaldehyde;4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]benzonitrile is CCN(CC)c1ccc(/C=C/c2ccc(C#N)cc2)cc1.CCN(CC)c1ccc(/C=C/c2ccc(C=O)cc2)cc1.
What is the InChIKey of 4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]benzaldehyde;4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]benzonitrile?
The InChIKey is IKQIUJFWQZMOQP-HBVWGTQWSA-N. The full InChI is InChI=1S/C19H20N2.C19H21NO/c1-3-21(4-2)19-13-11-17(12-14-19)6-5-16-7-9-18(15-20)10-8-16;1-3-20(4-2)19-13-11-17(12-14-19)6-5-16-7-9-18(15-21)10-8-16/h5-14H,3-4H2,1-2H3;5-15H,3-4H2,1-2H3/b2*6-5+.
What are the key properties of 4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]benzaldehyde;4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]benzonitrile?
4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]benzaldehyde;4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]benzonitrile has a molecular weight of 555.77 g/mol, XLogP of 9.09, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]benzaldehyde;4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]benzonitrile is sourced from PubChem (CID 158727090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).