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

C24H26N2O5 — CID 10764699

IUPAC3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid
SMILESCCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H26N2O5/c1-4-7-19-25-21(24(2,3)31)20(23(29)30)26(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22(27)28/h5-6,8-13,31H,4,7,14H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyYPAWMJLSBPSGII-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.17
Rot. Bonds8

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

3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid (PubChem CID 10764699) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid
PubChem CID10764699
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid
SMILESCCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H26N2O5/c1-4-7-19-25-21(24(2,3)31)20(23(29)30)26(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22(27)28/h5-6,8-13,31H,4,7,14H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyYPAWMJLSBPSGII-UHFFFAOYSA-N
XLogP4.17
TPSA112.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.17
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-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid?
The IUPAC name of 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid (CID 10764699) is 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid?
The canonical SMILES for 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid is CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid?
The InChIKey is YPAWMJLSBPSGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-4-7-19-25-21(24(2,3)31)20(23(29)30)26(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22(27)28/h5-6,8-13,31H,4,7,14H2,1-3H3,(H,27,28)(H,29,30).
What are the key properties of 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid?
3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(2-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid has a molecular weight of 422.48 g/mol, XLogP of 4.17, 8 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-hydroxypropan-2-yl)-2-propylimidazole-4-carboxylic acid is sourced from PubChem (CID 10764699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).