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

C26H30N2O5 — CID 10671263

IUPAC3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-hydroxypentan-3-yl)-2-propylimidazole-4-carboxylic acid
SMILESCCCc1nc(C(O)(CC)CC)c(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H30N2O5/c1-4-9-21-27-23(26(33,5-2)6-3)22(25(31)32)28(21)16-17-12-14-18(15-13-17)19-10-7-8-11-20(19)24(29)30/h7-8,10-15,33H,4-6,9,16H2,1-3H3,(H,29,30)(H,31,32)
InChIKeyZJHURGUOKGOBSR-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.95
Rot. Bonds10

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

3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-hydroxypentan-3-yl)-2-propylimidazole-4-carboxylic acid (PubChem CID 10671263) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-hydroxypentan-3-yl)-2-propylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-hydroxypentan-3-yl)-2-propylimidazole-4-carboxylic acid
PubChem CID10671263
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-hydroxypentan-3-yl)-2-propylimidazole-4-carboxylic acid
SMILESCCCc1nc(C(O)(CC)CC)c(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H30N2O5/c1-4-9-21-27-23(26(33,5-2)6-3)22(25(31)32)28(21)16-17-12-14-18(15-13-17)19-10-7-8-11-20(19)24(29)30/h7-8,10-15,33H,4-6,9,16H2,1-3H3,(H,29,30)(H,31,32)
InChIKeyZJHURGUOKGOBSR-UHFFFAOYSA-N
XLogP4.95
TPSA112.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.95
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-(3-hydroxypentan-3-yl)-2-propylimidazole-4-carboxylic acid?
The IUPAC name of 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-hydroxypentan-3-yl)-2-propylimidazole-4-carboxylic acid (CID 10671263) is 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-hydroxypentan-3-yl)-2-propylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-hydroxypentan-3-yl)-2-propylimidazole-4-carboxylic acid?
The canonical SMILES for 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-hydroxypentan-3-yl)-2-propylimidazole-4-carboxylic acid is CCCc1nc(C(O)(CC)CC)c(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-hydroxypentan-3-yl)-2-propylimidazole-4-carboxylic acid?
The InChIKey is ZJHURGUOKGOBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-4-9-21-27-23(26(33,5-2)6-3)22(25(31)32)28(21)16-17-12-14-18(15-13-17)19-10-7-8-11-20(19)24(29)30/h7-8,10-15,33H,4-6,9,16H2,1-3H3,(H,29,30)(H,31,32).
What are the key properties of 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-hydroxypentan-3-yl)-2-propylimidazole-4-carboxylic acid?
3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-hydroxypentan-3-yl)-2-propylimidazole-4-carboxylic acid has a molecular weight of 450.54 g/mol, XLogP of 4.95, 10 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-(3-hydroxypentan-3-yl)-2-propylimidazole-4-carboxylic acid is sourced from PubChem (CID 10671263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).