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

C25H28N2O5 — CID 10646584

IUPAC3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(2-hydroxybutan-2-yl)-2-propylimidazole-4-carboxylic acid
SMILESCCCc1nc(C(C)(O)CC)c(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H28N2O5/c1-4-8-20-26-22(25(3,32)5-2)21(24(30)31)27(20)15-16-11-13-17(14-12-16)18-9-6-7-10-19(18)23(28)29/h6-7,9-14,32H,4-5,8,15H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyMEWKBQJQYMCBOJ-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.56
Rot. Bonds9

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

3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(2-hydroxybutan-2-yl)-2-propylimidazole-4-carboxylic acid (PubChem CID 10646584) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(2-hydroxybutan-2-yl)-2-propylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(2-hydroxybutan-2-yl)-2-propylimidazole-4-carboxylic acid
PubChem CID10646584
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(2-hydroxybutan-2-yl)-2-propylimidazole-4-carboxylic acid
SMILESCCCc1nc(C(C)(O)CC)c(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H28N2O5/c1-4-8-20-26-22(25(3,32)5-2)21(24(30)31)27(20)15-16-11-13-17(14-12-16)18-9-6-7-10-19(18)23(28)29/h6-7,9-14,32H,4-5,8,15H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyMEWKBQJQYMCBOJ-UHFFFAOYSA-N
XLogP4.56
TPSA112.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.56
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]-5-(2-hydroxybutan-2-yl)-2-propylimidazole-4-carboxylic acid?
The IUPAC name of 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(2-hydroxybutan-2-yl)-2-propylimidazole-4-carboxylic acid (CID 10646584) is 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(2-hydroxybutan-2-yl)-2-propylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(2-hydroxybutan-2-yl)-2-propylimidazole-4-carboxylic acid?
The canonical SMILES for 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(2-hydroxybutan-2-yl)-2-propylimidazole-4-carboxylic acid is CCCc1nc(C(C)(O)CC)c(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(2-hydroxybutan-2-yl)-2-propylimidazole-4-carboxylic acid?
The InChIKey is MEWKBQJQYMCBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-4-8-20-26-22(25(3,32)5-2)21(24(30)31)27(20)15-16-11-13-17(14-12-16)18-9-6-7-10-19(18)23(28)29/h6-7,9-14,32H,4-5,8,15H2,1-3H3,(H,28,29)(H,30,31).
What are the key properties of 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(2-hydroxybutan-2-yl)-2-propylimidazole-4-carboxylic acid?
3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(2-hydroxybutan-2-yl)-2-propylimidazole-4-carboxylic acid has a molecular weight of 436.51 g/mol, XLogP of 4.56, 9 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]-5-(2-hydroxybutan-2-yl)-2-propylimidazole-4-carboxylic acid is sourced from PubChem (CID 10646584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).