3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-ethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylic acid

C23H24N2O5 — CID 10692816

IUPAC3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-ethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylic acid
SMILESCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H24N2O5/c1-4-18-24-20(23(2,3)30)19(22(28)29)25(18)13-14-9-11-15(12-10-14)16-7-5-6-8-17(16)21(26)27/h5-12,30H,4,13H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyQQFSFXONJOTGRX-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.78
Rot. Bonds7

About 3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-ethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylic acid

3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-ethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylic acid (PubChem CID 10692816) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is 3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-ethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-ethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylic acid
PubChem CID10692816
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-ethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylic acid
SMILESCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H24N2O5/c1-4-18-24-20(23(2,3)30)19(22(28)29)25(18)13-14-9-11-15(12-10-14)16-7-5-6-8-17(16)21(26)27/h5-12,30H,4,13H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyQQFSFXONJOTGRX-UHFFFAOYSA-N
XLogP3.78
TPSA112.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-ethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylic acid?
The IUPAC name of 3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-ethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylic acid (CID 10692816) is 3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-ethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylic acid.
What is the SMILES notation for 3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-ethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylic acid?
The canonical SMILES for 3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-ethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylic acid is CCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-ethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylic acid?
The InChIKey is QQFSFXONJOTGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-4-18-24-20(23(2,3)30)19(22(28)29)25(18)13-14-9-11-15(12-10-14)16-7-5-6-8-17(16)21(26)27/h5-12,30H,4,13H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-ethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylic acid?
3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-ethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylic acid has a molecular weight of 408.45 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-carboxyphenyl)phenyl]methyl]-2-ethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylic acid is sourced from PubChem (CID 10692816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).