1-[[4-(2-carboxyphenyl)phenyl]methyl]-2-propylimidazole-4,5-dicarboxylic acid

C22H20N2O6 — CID 10525501

IUPAC1-[[4-(2-carboxyphenyl)phenyl]methyl]-2-propylimidazole-4,5-dicarboxylic acid
SMILESCCCc1nc(C(=O)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H20N2O6/c1-2-5-17-23-18(21(27)28)19(22(29)30)24(17)12-13-8-10-14(11-9-13)15-6-3-4-7-16(15)20(25)26/h3-4,6-11H,2,5,12H2,1H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyHFTHXQBUJNFWTN-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.65
Rot. Bonds8

About 1-[[4-(2-carboxyphenyl)phenyl]methyl]-2-propylimidazole-4,5-dicarboxylic acid

1-[[4-(2-carboxyphenyl)phenyl]methyl]-2-propylimidazole-4,5-dicarboxylic acid (PubChem CID 10525501) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is 1-[[4-(2-carboxyphenyl)phenyl]methyl]-2-propylimidazole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name1-[[4-(2-carboxyphenyl)phenyl]methyl]-2-propylimidazole-4,5-dicarboxylic acid
PubChem CID10525501
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name1-[[4-(2-carboxyphenyl)phenyl]methyl]-2-propylimidazole-4,5-dicarboxylic acid
SMILESCCCc1nc(C(=O)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H20N2O6/c1-2-5-17-23-18(21(27)28)19(22(29)30)24(17)12-13-8-10-14(11-9-13)15-6-3-4-7-16(15)20(25)26/h3-4,6-11H,2,5,12H2,1H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyHFTHXQBUJNFWTN-UHFFFAOYSA-N
XLogP3.65
TPSA129.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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Dmp 811
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4'-((2-Butyl-4-chloro-5-(hydroxymethyl)-1H-imidazol-1-yl)methyl)(1,1'-biphenyl)-2-carboxylic acid
CID 130762
2-Propyl-1-[2''-(2H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-1H-imidazole-4,5-dicarboxylic acid
CID 9867446
2-Butyl-5-(1-hydroxy-1-methyl-ethyl)-3-[2''-(2H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-imidazole-4-carboxylic acid
CID 9912098
2-[4-[[2-[(E)-but-1-enyl]-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic Acid
CID 10046327
4''-(2-Butyl-4-oxo-4,5-dihydro-imidazo[4,5-c]pyridin-3-ylmethyl)-biphenyl-2-carboxylic acid
CID 10092454
2-[4-[[5-Ethoxycarbonyl-4-(2-hydroxypropan-2-yl)-2-propylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 10503729
3-[[4-(2-Carboxyphenyl)phenyl]methyl]-2-ethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylic acid
CID 10692816
1-[(2'-Carboxybiphenyl-4-yl)methyl]-4-(1-hydroxy-1-methylethyl)-2-propylimidazole-5-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-carboxyphenyl)phenyl]methyl]-2-propylimidazole-4,5-dicarboxylic acid?
The IUPAC name of 1-[[4-(2-carboxyphenyl)phenyl]methyl]-2-propylimidazole-4,5-dicarboxylic acid (CID 10525501) is 1-[[4-(2-carboxyphenyl)phenyl]methyl]-2-propylimidazole-4,5-dicarboxylic acid.
What is the SMILES notation for 1-[[4-(2-carboxyphenyl)phenyl]methyl]-2-propylimidazole-4,5-dicarboxylic acid?
The canonical SMILES for 1-[[4-(2-carboxyphenyl)phenyl]methyl]-2-propylimidazole-4,5-dicarboxylic acid is CCCc1nc(C(=O)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 1-[[4-(2-carboxyphenyl)phenyl]methyl]-2-propylimidazole-4,5-dicarboxylic acid?
The InChIKey is HFTHXQBUJNFWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-2-5-17-23-18(21(27)28)19(22(29)30)24(17)12-13-8-10-14(11-9-13)15-6-3-4-7-16(15)20(25)26/h3-4,6-11H,2,5,12H2,1H3,(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 1-[[4-(2-carboxyphenyl)phenyl]methyl]-2-propylimidazole-4,5-dicarboxylic acid?
1-[[4-(2-carboxyphenyl)phenyl]methyl]-2-propylimidazole-4,5-dicarboxylic acid has a molecular weight of 408.41 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-carboxyphenyl)phenyl]methyl]-2-propylimidazole-4,5-dicarboxylic acid is sourced from PubChem (CID 10525501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).