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

C18H13N3O3 — CID 162653630

IUPAC1-[3-cyano-4-(4-methoxyphenyl)phenyl]imidazole-4-carboxylic acid
SMILESCOc1ccc(-c2ccc(-n3cnc(C(=O)O)c3)cc2C#N)cc1
InChIInChI=1S/C18H13N3O3/c1-24-15-5-2-12(3-6-15)16-7-4-14(8-13(16)9-19)21-10-17(18(22)23)20-11-21/h2-8,10-11H,1H3,(H,22,23)
InChIKeyQZUFKQHUQDLLMT-UHFFFAOYSA-N
MW319.32 g/mol
LogP3.12
Rot. Bonds4

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

1-[3-cyano-4-(4-methoxyphenyl)phenyl]imidazole-4-carboxylic acid (PubChem CID 162653630) has the molecular formula C18H13N3O3 and a molecular weight of 319.32 g/mol. Its IUPAC name is 1-[3-cyano-4-(4-methoxyphenyl)phenyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-cyano-4-(4-methoxyphenyl)phenyl]imidazole-4-carboxylic acid
PubChem CID162653630
Molecular FormulaC18H13N3O3
Molecular Weight319.32 g/mol
Exact Mass319.10
IUPAC Name1-[3-cyano-4-(4-methoxyphenyl)phenyl]imidazole-4-carboxylic acid
SMILESCOc1ccc(-c2ccc(-n3cnc(C(=O)O)c3)cc2C#N)cc1
InChIInChI=1S/C18H13N3O3/c1-24-15-5-2-12(3-6-15)16-7-4-14(8-13(16)9-19)21-10-17(18(22)23)20-11-21/h2-8,10-11H,1H3,(H,22,23)
InChIKeyQZUFKQHUQDLLMT-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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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-4-(4-methoxyphenyl)phenyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[3-cyano-4-(4-methoxyphenyl)phenyl]imidazole-4-carboxylic acid (CID 162653630) is 1-[3-cyano-4-(4-methoxyphenyl)phenyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-cyano-4-(4-methoxyphenyl)phenyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[3-cyano-4-(4-methoxyphenyl)phenyl]imidazole-4-carboxylic acid is COc1ccc(-c2ccc(-n3cnc(C(=O)O)c3)cc2C#N)cc1.
What is the InChIKey of 1-[3-cyano-4-(4-methoxyphenyl)phenyl]imidazole-4-carboxylic acid?
The InChIKey is QZUFKQHUQDLLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3/c1-24-15-5-2-12(3-6-15)16-7-4-14(8-13(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-(4-methoxyphenyl)phenyl]imidazole-4-carboxylic acid?
1-[3-cyano-4-(4-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-(4-methoxyphenyl)phenyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 162653630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).