3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid

C13H13FN2O3 — CID 82303624

IUPAC3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid
SMILESCOc1ccc(Cn2cnc(C)c2C(=O)O)cc1F
InChIInChI=1S/C13H13FN2O3/c1-8-12(13(17)18)16(7-15-8)6-9-3-4-11(19-2)10(14)5-9/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyLKDUBONMJFWBEH-UHFFFAOYSA-N
MW264.26 g/mol
LogP2.09
Rot. Bonds4

About 3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid

3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid (PubChem CID 82303624) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is 3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid
PubChem CID82303624
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Name3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid
SMILESCOc1ccc(Cn2cnc(C)c2C(=O)O)cc1F
InChIInChI=1S/C13H13FN2O3/c1-8-12(13(17)18)16(7-15-8)6-9-3-4-11(19-2)10(14)5-9/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyLKDUBONMJFWBEH-UHFFFAOYSA-N
XLogP2.09
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-ethyl-2-methoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid
CID 82306920
3-[(4-ethoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid
CID 82301541
6-chloro-3-[(3-fluoro-4-methoxyphenyl)methyl]-5-iodopyrimidin-4-one
CID 114584029
1-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 53193037
5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzoic acid
CID 107880972
1-[(3-fluoro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile
CID 112595718
7-fluoro-3-[(3-fluoro-4-methoxyphenyl)methyl]quinazolin-4-one
CID 18099398
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpyridin-2-one
CID 113232235
2-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylpyrazol-3-amine
CID 65096517
methyl 3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylimidazole-4-carboxylate
CID 65171310
ethyl 1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrole-2-carboxylate
CID 105422122
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone
CID 31329220

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid?
The IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid (CID 82303624) is 3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid?
The canonical SMILES for 3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid is COc1ccc(Cn2cnc(C)c2C(=O)O)cc1F.
What is the InChIKey of 3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid?
The InChIKey is LKDUBONMJFWBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c1-8-12(13(17)18)16(7-15-8)6-9-3-4-11(19-2)10(14)5-9/h3-5,7H,6H2,1-2H3,(H,17,18).
What are the key properties of 3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid?
3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid has a molecular weight of 264.26 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 82303624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).