2-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1H-imidazole-4-carboxylic acid

C13H13FN2O3 — CID 82303622

IUPAC2-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1H-imidazole-4-carboxylic acid
SMILESCOc1ccc(Cc2nc(C(=O)O)c(C)[nH]2)cc1F
InChIInChI=1S/C13H13FN2O3/c1-7-12(13(17)18)16-11(15-7)6-8-3-4-10(19-2)9(14)5-8/h3-5H,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyYLHQWUGYMQKPFI-UHFFFAOYSA-N
MW264.26 g/mol
LogP2.15
Rot. Bonds4

About 2-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1H-imidazole-4-carboxylic acid

2-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1H-imidazole-4-carboxylic acid (PubChem CID 82303622) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1H-imidazole-4-carboxylic acid
PubChem CID82303622
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Name2-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1H-imidazole-4-carboxylic acid
SMILESCOc1ccc(Cc2nc(C(=O)O)c(C)[nH]2)cc1F
InChIInChI=1S/C13H13FN2O3/c1-7-12(13(17)18)16-11(15-7)6-8-3-4-10(19-2)9(14)5-8/h3-5H,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyYLHQWUGYMQKPFI-UHFFFAOYSA-N
XLogP2.15
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1H-imidazole-4-carboxylic acid?
The IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1H-imidazole-4-carboxylic acid (CID 82303622) is 2-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 2-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 2-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1H-imidazole-4-carboxylic acid is COc1ccc(Cc2nc(C(=O)O)c(C)[nH]2)cc1F.
What is the InChIKey of 2-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1H-imidazole-4-carboxylic acid?
The InChIKey is YLHQWUGYMQKPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c1-7-12(13(17)18)16-11(15-7)6-8-3-4-10(19-2)9(14)5-8/h3-5H,6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1H-imidazole-4-carboxylic acid?
2-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1H-imidazole-4-carboxylic acid has a molecular weight of 264.26 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 82303622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).