3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-propylimidazole-4-carboxylic acid

C21H20N2O4 — CID 10642523

IUPAC3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-propylimidazole-4-carboxylic acid
SMILESCCCc1ncc(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C21H20N2O4/c1-2-5-19-22-12-18(21(26)27)23(19)13-14-8-10-15(11-9-14)16-6-3-4-7-17(16)20(24)25/h3-4,6-12H,2,5,13H2,1H3,(H,24,25)(H,26,27)
InChIKeyXAANVAVVCXGDGH-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.95
Rot. Bonds7

About 3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-propylimidazole-4-carboxylic acid

3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-propylimidazole-4-carboxylic acid (PubChem CID 10642523) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-propylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-propylimidazole-4-carboxylic acid
PubChem CID10642523
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-propylimidazole-4-carboxylic acid
SMILESCCCc1ncc(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C21H20N2O4/c1-2-5-19-22-12-18(21(26)27)23(19)13-14-8-10-15(11-9-14)16-6-3-4-7-17(16)20(24)25/h3-4,6-12H,2,5,13H2,1H3,(H,24,25)(H,26,27)
InChIKeyXAANVAVVCXGDGH-UHFFFAOYSA-N
XLogP3.95
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-propylimidazole-4-carboxylic acid?
The IUPAC name of 3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-propylimidazole-4-carboxylic acid (CID 10642523) is 3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-propylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-propylimidazole-4-carboxylic acid?
The canonical SMILES for 3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-propylimidazole-4-carboxylic acid is CCCc1ncc(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-propylimidazole-4-carboxylic acid?
The InChIKey is XAANVAVVCXGDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-2-5-19-22-12-18(21(26)27)23(19)13-14-8-10-15(11-9-14)16-6-3-4-7-17(16)20(24)25/h3-4,6-12H,2,5,13H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-propylimidazole-4-carboxylic acid?
3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-propylimidazole-4-carboxylic acid has a molecular weight of 364.40 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-propylimidazole-4-carboxylic acid is sourced from PubChem (CID 10642523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).