3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxylic acid

C23H24N2O4 — CID 10500716

IUPAC3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxylic acid
SMILESCCCc1nc(CC)c(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H24N2O4/c1-3-7-20-24-19(4-2)21(23(28)29)25(20)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22(26)27/h5-6,8-13H,3-4,7,14H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyVMJFWUSAFRBODL-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.51
Rot. Bonds8

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

3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxylic acid (PubChem CID 10500716) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxylic acid
PubChem CID10500716
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxylic acid
SMILESCCCc1nc(CC)c(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H24N2O4/c1-3-7-20-24-19(4-2)21(23(28)29)25(20)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22(26)27/h5-6,8-13H,3-4,7,14H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyVMJFWUSAFRBODL-UHFFFAOYSA-N
XLogP4.51
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.51
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]-5-ethyl-2-propylimidazole-4-carboxylic acid?
The IUPAC name of 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxylic acid (CID 10500716) is 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxylic acid?
The canonical SMILES for 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxylic acid is CCCc1nc(CC)c(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxylic acid?
The InChIKey is VMJFWUSAFRBODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-3-7-20-24-19(4-2)21(23(28)29)25(20)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22(26)27/h5-6,8-13H,3-4,7,14H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxylic acid?
3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-ethyl-2-propylimidazole-4-carboxylic acid has a molecular weight of 392.46 g/mol, XLogP of 4.51, 8 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]-5-ethyl-2-propylimidazole-4-carboxylic acid is sourced from PubChem (CID 10500716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).