1-[3-cyano-4-(3-methoxyphenyl)phenyl]imidazole-4-carboxylic acid

C18H13N3O3 — CID 162647609

IUPAC1-[3-cyano-4-(3-methoxyphenyl)phenyl]imidazole-4-carboxylic acid
SMILESCOc1cccc(-c2ccc(-n3cnc(C(=O)O)c3)cc2C#N)c1
InChIInChI=1S/C18H13N3O3/c1-24-15-4-2-3-12(8-15)16-6-5-14(7-13(16)9-19)21-10-17(18(22)23)20-11-21/h2-8,10-11H,1H3,(H,22,23)
InChIKeyIGMILARUILTRDS-UHFFFAOYSA-N
MW319.32 g/mol
LogP3.12
Rot. Bonds4

About 1-[3-cyano-4-(3-methoxyphenyl)phenyl]imidazole-4-carboxylic acid

1-[3-cyano-4-(3-methoxyphenyl)phenyl]imidazole-4-carboxylic acid (PubChem CID 162647609) has the molecular formula C18H13N3O3 and a molecular weight of 319.32 g/mol. Its IUPAC name is 1-[3-cyano-4-(3-methoxyphenyl)phenyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-cyano-4-(3-methoxyphenyl)phenyl]imidazole-4-carboxylic acid
PubChem CID162647609
Molecular FormulaC18H13N3O3
Molecular Weight319.32 g/mol
Exact Mass319.10
IUPAC Name1-[3-cyano-4-(3-methoxyphenyl)phenyl]imidazole-4-carboxylic acid
SMILESCOc1cccc(-c2ccc(-n3cnc(C(=O)O)c3)cc2C#N)c1
InChIInChI=1S/C18H13N3O3/c1-24-15-4-2-3-12(8-15)16-6-5-14(7-13(16)9-19)21-10-17(18(22)23)20-11-21/h2-8,10-11H,1H3,(H,22,23)
InChIKeyIGMILARUILTRDS-UHFFFAOYSA-N
XLogP3.12
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[4-(3-methoxybenzoyl)imidazol-1-yl]phenyl]benzonitrile
CID 67430776
[1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]imidazol-4-yl]-(3-methoxyphenyl)methanone
CID 67428511
1-(3-bromo-4-cyanophenyl)imidazole-4-carboxylic acid
CID 107281325
1-(4-cyano-3-fluorophenyl)imidazole-4-carboxylic acid
CID 71564615
1-(3-cyanophenyl)imidazole-4-carboxylic acid
CID 69379074
4-[3-cyano-4-[3-[(3-methoxyphenyl)methoxy]phenyl]pyrrol-1-yl]benzoic acid
CID 59477568
5-amino-2-(3-methoxyphenyl)benzonitrile
CID 171663277
1-[3-(4-nitrophenoxy)phenyl]imidazole-4-carboxylic acid
CID 19801913
1-(2,4-dimethoxyphenyl)imidazole-4-carboxylic acid
CID 82480116
1-(3,4-dimethylphenyl)imidazole-4-carboxylic acid
CID 23444996
2-[3-cyano-4-(3-methoxyphenyl)phenyl]-4-methyl-2,3-dihydro-1,3-selenazole-5-carboxylic acid
CID 144634507
5-(4-acetylphenyl)-4-(3-methoxyphenyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 4974186

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-4-(3-methoxyphenyl)phenyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[3-cyano-4-(3-methoxyphenyl)phenyl]imidazole-4-carboxylic acid (CID 162647609) is 1-[3-cyano-4-(3-methoxyphenyl)phenyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-cyano-4-(3-methoxyphenyl)phenyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[3-cyano-4-(3-methoxyphenyl)phenyl]imidazole-4-carboxylic acid is COc1cccc(-c2ccc(-n3cnc(C(=O)O)c3)cc2C#N)c1.
What is the InChIKey of 1-[3-cyano-4-(3-methoxyphenyl)phenyl]imidazole-4-carboxylic acid?
The InChIKey is IGMILARUILTRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3/c1-24-15-4-2-3-12(8-15)16-6-5-14(7-13(16)9-19)21-10-17(18(22)23)20-11-21/h2-8,10-11H,1H3,(H,22,23).
What are the key properties of 1-[3-cyano-4-(3-methoxyphenyl)phenyl]imidazole-4-carboxylic acid?
1-[3-cyano-4-(3-methoxyphenyl)phenyl]imidazole-4-carboxylic acid has a molecular weight of 319.32 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-4-(3-methoxyphenyl)phenyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 162647609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).