2-[1-benzoyl-3-cyano-4-[4-(dibutylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile

C29H27N5O2 — CID 54031814

IUPAC2-[1-benzoyl-3-cyano-4-[4-(dibutylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
SMILESCCCCN(CCCC)c1ccc(C2=C(C#N)C(=C(C#N)C#N)N(C(=O)c3ccccc3)C2=O)cc1
InChIInChI=1S/C29H27N5O2/c1-3-5-16-33(17-6-4-2)24-14-12-21(13-15-24)26-25(20-32)27(23(18-30)19-31)34(29(26)36)28(35)22-10-8-7-9-11-22/h7-15H,3-6,16-17H2,1-2H3
InChIKeyLGCVRXCIWLFONK-UHFFFAOYSA-N
MW477.57 g/mol
LogP5.35
Rot. Bonds9

About 2-[1-benzoyl-3-cyano-4-[4-(dibutylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile

2-[1-benzoyl-3-cyano-4-[4-(dibutylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile (PubChem CID 54031814) has the molecular formula C29H27N5O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 2-[1-benzoyl-3-cyano-4-[4-(dibutylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-benzoyl-3-cyano-4-[4-(dibutylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
PubChem CID54031814
Molecular FormulaC29H27N5O2
Molecular Weight477.57 g/mol
Exact Mass477.22
IUPAC Name2-[1-benzoyl-3-cyano-4-[4-(dibutylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
SMILESCCCCN(CCCC)c1ccc(C2=C(C#N)C(=C(C#N)C#N)N(C(=O)c3ccccc3)C2=O)cc1
InChIInChI=1S/C29H27N5O2/c1-3-5-16-33(17-6-4-2)24-14-12-21(13-15-24)26-25(20-32)27(23(18-30)19-31)34(29(26)36)28(35)22-10-8-7-9-11-22/h7-15H,3-6,16-17H2,1-2H3
InChIKeyLGCVRXCIWLFONK-UHFFFAOYSA-N
XLogP5.35
TPSA111.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.57
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[1-benzoyl-3-cyano-4-[4-(dibutylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-cyano-4-[4-(dihexylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
CID 102500049
2-[3-cyano-4-[4-(dioctylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
CID 54254080
2-[1-butyl-3-cyano-4-[(E)-2-[4-(dibutylamino)-2-phenylphenyl]ethenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
CID 118909826
2-[4-[4-[bis(3-phenylpropyl)amino]phenyl]-3-cyano-5-oxopyrrol-2-ylidene]propanedinitrile
CID 101291633
2-[3-cyano-4-[4-[ethyl(octyl)amino]phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
CID 170850503
2-[[4-(dibutylamino)phenyl]-[3-[3-[2,2-dicyano-1-[4-(dibutylamino)phenyl]ethenyl]phenyl]phenyl]methylidene]propanedinitrile
CID 102265799
(9-hexylcarbazol-3-yl)methyl 6-[4-[4-cyano-5-(dicyanomethylidene)-1-hexyl-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexanoate
CID 87248166
(2E)-2-[4-[4-(dibutylamino)phenyl]-3-isocyano-5-oxopyrrol-2-ylidene]-2-isocyanoacetonitrile
CID 140607598
2-[4-[bis[4-(dibutylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 19010194
1,4-bis[4-(N-phenylanilino)phenyl]-2,5-bis(4-phenylbenzoyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 167351178
3,3-dicyano-N-[4-(dibutylamino)phenyl]-2-phenylprop-2-enimidoyl cyanide
CID 22914030
2-[1-butyl-3-cyano-4-[(E)-2-[4-(dibutylamino)-2-hexoxyphenyl]ethenyl]-5-oxopyrrol-2-ylidene]propanedinitrile
CID 118909832

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzoyl-3-cyano-4-[4-(dibutylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile?
The IUPAC name of 2-[1-benzoyl-3-cyano-4-[4-(dibutylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile (CID 54031814) is 2-[1-benzoyl-3-cyano-4-[4-(dibutylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[1-benzoyl-3-cyano-4-[4-(dibutylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[1-benzoyl-3-cyano-4-[4-(dibutylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile is CCCCN(CCCC)c1ccc(C2=C(C#N)C(=C(C#N)C#N)N(C(=O)c3ccccc3)C2=O)cc1.
What is the InChIKey of 2-[1-benzoyl-3-cyano-4-[4-(dibutylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile?
The InChIKey is LGCVRXCIWLFONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2/c1-3-5-16-33(17-6-4-2)24-14-12-21(13-15-24)26-25(20-32)27(23(18-30)19-31)34(29(26)36)28(35)22-10-8-7-9-11-22/h7-15H,3-6,16-17H2,1-2H3.
What are the key properties of 2-[1-benzoyl-3-cyano-4-[4-(dibutylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile?
2-[1-benzoyl-3-cyano-4-[4-(dibutylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile has a molecular weight of 477.57 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzoyl-3-cyano-4-[4-(dibutylamino)phenyl]-5-oxopyrrol-2-ylidene]propanedinitrile is sourced from PubChem (CID 54031814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).