4-(4-fluorophenyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-imidazole-5-carboxylic acid

C23H19FN4O2 — CID 58259703

IUPAC4-(4-fluorophenyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-imidazole-5-carboxylic acid
SMILESCc1cn(-c2ccc(/C=C/c3nc(-c4ccc(F)cc4)c(C(=O)O)[nH]3)cc2C)cn1
InChIInChI=1S/C23H19FN4O2/c1-14-11-16(3-9-19(14)28-12-15(2)25-13-28)4-10-20-26-21(22(27-20)23(29)30)17-5-7-18(24)8-6-17/h3-13H,1-2H3,(H,26,27)(H,29,30)/b10-4+
InChIKeyFHIMHTKAJJBQAX-ONNFQVAWSA-N
MW402.43 g/mol
LogP4.89
Rot. Bonds5

About 4-(4-fluorophenyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-imidazole-5-carboxylic acid

4-(4-fluorophenyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-imidazole-5-carboxylic acid (PubChem CID 58259703) has the molecular formula C23H19FN4O2 and a molecular weight of 402.43 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-imidazole-5-carboxylic acid
PubChem CID58259703
Molecular FormulaC23H19FN4O2
Molecular Weight402.43 g/mol
Exact Mass402.15
IUPAC Name4-(4-fluorophenyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-imidazole-5-carboxylic acid
SMILESCc1cn(-c2ccc(/C=C/c3nc(-c4ccc(F)cc4)c(C(=O)O)[nH]3)cc2C)cn1
InChIInChI=1S/C23H19FN4O2/c1-14-11-16(3-9-19(14)28-12-15(2)25-13-28)4-10-20-26-21(22(27-20)23(29)30)17-5-7-18(24)8-6-17/h3-13H,1-2H3,(H,26,27)(H,29,30)/b10-4+
InChIKeyFHIMHTKAJJBQAX-ONNFQVAWSA-N
XLogP4.89
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-imidazole-5-carboxylic acid?
The IUPAC name of 4-(4-fluorophenyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-imidazole-5-carboxylic acid (CID 58259703) is 4-(4-fluorophenyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 4-(4-fluorophenyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-imidazole-5-carboxylic acid is Cc1cn(-c2ccc(/C=C/c3nc(-c4ccc(F)cc4)c(C(=O)O)[nH]3)cc2C)cn1.
What is the InChIKey of 4-(4-fluorophenyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-imidazole-5-carboxylic acid?
The InChIKey is FHIMHTKAJJBQAX-ONNFQVAWSA-N. The full InChI is InChI=1S/C23H19FN4O2/c1-14-11-16(3-9-19(14)28-12-15(2)25-13-28)4-10-20-26-21(22(27-20)23(29)30)17-5-7-18(24)8-6-17/h3-13H,1-2H3,(H,26,27)(H,29,30)/b10-4+.
What are the key properties of 4-(4-fluorophenyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-imidazole-5-carboxylic acid?
4-(4-fluorophenyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-imidazole-5-carboxylic acid has a molecular weight of 402.43 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-[(E)-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 58259703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).