5-[1-[(2E)-2-ethenylpenta-2,4-dienyl]benzimidazol-2-yl]-1,3-dimethylpyridin-2-one

C21H21N3O — CID 142409674

IUPAC5-[1-[(2E)-2-ethenylpenta-2,4-dienyl]benzimidazol-2-yl]-1,3-dimethylpyridin-2-one
SMILESC=C/C=C(\C=C)Cn1c(-c2cc(C)c(=O)n(C)c2)nc2ccccc21
InChIInChI=1S/C21H21N3O/c1-5-9-16(6-2)13-24-19-11-8-7-10-18(19)22-20(24)17-12-15(3)21(25)23(4)14-17/h5-12,14H,1-2,13H2,3-4H3/b16-9+
InChIKeyHSCGQKKLTAGGQC-CXUHLZMHSA-N
MW331.42 g/mol
LogP4.01
Rot. Bonds5

About 5-[1-[(2E)-2-ethenylpenta-2,4-dienyl]benzimidazol-2-yl]-1,3-dimethylpyridin-2-one

5-[1-[(2E)-2-ethenylpenta-2,4-dienyl]benzimidazol-2-yl]-1,3-dimethylpyridin-2-one (PubChem CID 142409674) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 5-[1-[(2E)-2-ethenylpenta-2,4-dienyl]benzimidazol-2-yl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[1-[(2E)-2-ethenylpenta-2,4-dienyl]benzimidazol-2-yl]-1,3-dimethylpyridin-2-one
PubChem CID142409674
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name5-[1-[(2E)-2-ethenylpenta-2,4-dienyl]benzimidazol-2-yl]-1,3-dimethylpyridin-2-one
SMILESC=C/C=C(\C=C)Cn1c(-c2cc(C)c(=O)n(C)c2)nc2ccccc21
InChIInChI=1S/C21H21N3O/c1-5-9-16(6-2)13-24-19-11-8-7-10-18(19)22-20(24)17-12-15(3)21(25)23(4)14-17/h5-12,14H,1-2,13H2,3-4H3/b16-9+
InChIKeyHSCGQKKLTAGGQC-CXUHLZMHSA-N
XLogP4.01
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(1-ethylbenzimidazol-2-yl)-1,3-dimethylpyridin-2-one
CID 142740590
5-[1-[(2S)-1-hydroxypropan-2-yl]benzimidazol-2-yl]-1,3-dimethylpyridin-2-one
CID 142740601
1,3-dimethyl-5-[1-[(6-methylcyclohexa-1,3-dien-1-yl)methyl]benzimidazol-2-yl]pyridin-2-one
CID 126619697
5-(1-propylbenzimidazol-2-yl)benzene-1,3-diol
CID 107704465
2-(2-phenylbenzimidazol-1-yl)acetic acid
CID 619876
2-[2-(1-methylimidazol-4-yl)benzimidazol-1-yl]acetic acid
CID 114022725
prop-2-enyl 2-(2-phenylbenzimidazol-1-yl)acetate
CID 3260820
2-(3-fluorophenyl)-1-(2-methylprop-2-enyl)benzimidazole
CID 143449401
(3R)-3-[[6-(aminomethyl)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)benzimidazol-1-yl]methyl]piperidine-1-carbaldehyde
CID 139566782
2-(2-phenylbenzimidazol-1-yl)-N-propan-2-ylacetamide
CID 17032674
3-(1-methylindol-3-yl)-1-prop-2-enylquinoxalin-2-one
CID 134852173
2-[2-(2-methyl-4-pyridinyl)benzimidazol-1-yl]acetic acid
CID 106753326

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2E)-2-ethenylpenta-2,4-dienyl]benzimidazol-2-yl]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[1-[(2E)-2-ethenylpenta-2,4-dienyl]benzimidazol-2-yl]-1,3-dimethylpyridin-2-one (CID 142409674) is 5-[1-[(2E)-2-ethenylpenta-2,4-dienyl]benzimidazol-2-yl]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-[1-[(2E)-2-ethenylpenta-2,4-dienyl]benzimidazol-2-yl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[1-[(2E)-2-ethenylpenta-2,4-dienyl]benzimidazol-2-yl]-1,3-dimethylpyridin-2-one is C=C/C=C(\C=C)Cn1c(-c2cc(C)c(=O)n(C)c2)nc2ccccc21.
What is the InChIKey of 5-[1-[(2E)-2-ethenylpenta-2,4-dienyl]benzimidazol-2-yl]-1,3-dimethylpyridin-2-one?
The InChIKey is HSCGQKKLTAGGQC-CXUHLZMHSA-N. The full InChI is InChI=1S/C21H21N3O/c1-5-9-16(6-2)13-24-19-11-8-7-10-18(19)22-20(24)17-12-15(3)21(25)23(4)14-17/h5-12,14H,1-2,13H2,3-4H3/b16-9+.
What are the key properties of 5-[1-[(2E)-2-ethenylpenta-2,4-dienyl]benzimidazol-2-yl]-1,3-dimethylpyridin-2-one?
5-[1-[(2E)-2-ethenylpenta-2,4-dienyl]benzimidazol-2-yl]-1,3-dimethylpyridin-2-one has a molecular weight of 331.42 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2E)-2-ethenylpenta-2,4-dienyl]benzimidazol-2-yl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 142409674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).