2-[[4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methoxyphenyl]ethenyl]phenyl]methylidene]propanedinitrile

C29H25N3O — CID 132603553

IUPAC2-[[4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methoxyphenyl]ethenyl]phenyl]methylidene]propanedinitrile
SMILESCOc1cc(/C=C/c2ccc(C=C(C#N)C#N)cc2)ccc1/C=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C29H25N3O/c1-32(2)28-16-12-23(13-17-28)10-14-27-15-11-25(19-29(27)33-3)9-6-22-4-7-24(8-5-22)18-26(20-30)21-31/h4-19H,1-3H3/b9-6+,14-10+
InChIKeyLTPKBKAHQGMINZ-UYQSWCAZSA-N
MW431.54 g/mol
LogP6.53
Rot. Bonds7

About 2-[[4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methoxyphenyl]ethenyl]phenyl]methylidene]propanedinitrile

2-[[4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methoxyphenyl]ethenyl]phenyl]methylidene]propanedinitrile (PubChem CID 132603553) has the molecular formula C29H25N3O and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-[[4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methoxyphenyl]ethenyl]phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methoxyphenyl]ethenyl]phenyl]methylidene]propanedinitrile
PubChem CID132603553
Molecular FormulaC29H25N3O
Molecular Weight431.54 g/mol
Exact Mass431.20
IUPAC Name2-[[4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methoxyphenyl]ethenyl]phenyl]methylidene]propanedinitrile
SMILESCOc1cc(/C=C/c2ccc(C=C(C#N)C#N)cc2)ccc1/C=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C29H25N3O/c1-32(2)28-16-12-23(13-17-28)10-14-27-15-11-25(19-29(27)33-3)9-6-22-4-7-24(8-5-22)18-26(20-30)21-31/h4-19H,1-3H3/b9-6+,14-10+
InChIKeyLTPKBKAHQGMINZ-UYQSWCAZSA-N
XLogP6.53
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 56.53
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': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[4-(2,2-dicyanoethenyl)-N-[4-(2,2-dicyanoethenyl)-3-methoxyphenyl]anilino]phenyl]methylidene]propanedinitrile
CID 24813706
4-[(E)-2-[4-[(E)-2-[3,5-bis[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2,5-dimethoxyphenyl]ethenyl]phenyl]ethenyl]-2,5-dimethoxyphenyl]ethenyl]-N,N-dimethylaniline
CID 101371882
2-[[4-[2,2-bis[4-(dimethylamino)phenyl]-1-phenylethenyl]phenyl]methylidene]propanedinitrile
CID 118474785
2-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]propanedinitrile
CID 14470354
N,N-dimethyl-4-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 54188943
[4-(2,2-dicyanoethenyl)phenyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 19211686
2-[(4-methoxyphenyl)methylidene]propanedinitrile
CID 2063
2-[(3-methoxy-4-methylsulfanylphenyl)methylidene]propanedinitrile
CID 47474991
2-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methylidene]propanedinitrile
CID 88766996
2-[(3-iodo-4-methoxyphenyl)methylidene]propanedinitrile
CID 21208866
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
2-[[4-(1-hydroxyethyl)-3-methoxyphenyl]methylidene]propanedinitrile
CID 89208236

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methoxyphenyl]ethenyl]phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methoxyphenyl]ethenyl]phenyl]methylidene]propanedinitrile (CID 132603553) is 2-[[4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methoxyphenyl]ethenyl]phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methoxyphenyl]ethenyl]phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methoxyphenyl]ethenyl]phenyl]methylidene]propanedinitrile is COc1cc(/C=C/c2ccc(C=C(C#N)C#N)cc2)ccc1/C=C/c1ccc(N(C)C)cc1.
What is the InChIKey of 2-[[4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methoxyphenyl]ethenyl]phenyl]methylidene]propanedinitrile?
The InChIKey is LTPKBKAHQGMINZ-UYQSWCAZSA-N. The full InChI is InChI=1S/C29H25N3O/c1-32(2)28-16-12-23(13-17-28)10-14-27-15-11-25(19-29(27)33-3)9-6-22-4-7-24(8-5-22)18-26(20-30)21-31/h4-19H,1-3H3/b9-6+,14-10+.
What are the key properties of 2-[[4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methoxyphenyl]ethenyl]phenyl]methylidene]propanedinitrile?
2-[[4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methoxyphenyl]ethenyl]phenyl]methylidene]propanedinitrile has a molecular weight of 431.54 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3-methoxyphenyl]ethenyl]phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 132603553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).