1-(3,5-dimethoxyphenyl)-3-[2-(4-nitrophenyl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile

C28H20N4O4 — CID 4212958

IUPAC1-(3,5-dimethoxyphenyl)-3-[2-(4-nitrophenyl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCOc1cc(OC)cc(-c2cc(C=Cc3ccc([N+](=O)[O-])cc3)c(C#N)c3nc4ccccc4n23)c1
InChIInChI=1S/C28H20N4O4/c1-35-22-13-20(14-23(16-22)36-2)27-15-19(10-7-18-8-11-21(12-9-18)32(33)34)24(17-29)28-30-25-5-3-4-6-26(25)31(27)28/h3-16H,1-2H3
InChIKeyDACBTYZJHZAVGY-UHFFFAOYSA-N
MW476.49 g/mol
LogP6.12
Rot. Bonds6

About 1-(3,5-dimethoxyphenyl)-3-[2-(4-nitrophenyl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile

1-(3,5-dimethoxyphenyl)-3-[2-(4-nitrophenyl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 4212958) has the molecular formula C28H20N4O4 and a molecular weight of 476.49 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-[2-(4-nitrophenyl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-[2-(4-nitrophenyl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID4212958
Molecular FormulaC28H20N4O4
Molecular Weight476.49 g/mol
Exact Mass476.15
IUPAC Name1-(3,5-dimethoxyphenyl)-3-[2-(4-nitrophenyl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCOc1cc(OC)cc(-c2cc(C=Cc3ccc([N+](=O)[O-])cc3)c(C#N)c3nc4ccccc4n23)c1
InChIInChI=1S/C28H20N4O4/c1-35-22-13-20(14-23(16-22)36-2)27-15-19(10-7-18-8-11-21(12-9-18)32(33)34)24(17-29)28-30-25-5-3-4-6-26(25)31(27)28/h3-16H,1-2H3
InChIKeyDACBTYZJHZAVGY-UHFFFAOYSA-N
XLogP6.12
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.49
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[2-(4-nitrophenyl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[2-(4-nitrophenyl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 4212958) is 1-(3,5-dimethoxyphenyl)-3-[2-(4-nitrophenyl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-[2-(4-nitrophenyl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-[2-(4-nitrophenyl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile is COc1cc(OC)cc(-c2cc(C=Cc3ccc([N+](=O)[O-])cc3)c(C#N)c3nc4ccccc4n23)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-[2-(4-nitrophenyl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is DACBTYZJHZAVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N4O4/c1-35-22-13-20(14-23(16-22)36-2)27-15-19(10-7-18-8-11-21(12-9-18)32(33)34)24(17-29)28-30-25-5-3-4-6-26(25)31(27)28/h3-16H,1-2H3.
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-[2-(4-nitrophenyl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
1-(3,5-dimethoxyphenyl)-3-[2-(4-nitrophenyl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 476.49 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-[2-(4-nitrophenyl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 4212958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).