3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-prop-1-en-2-yl-2-propylimidazole-4-carboxylic acid

C24H24N2O4 — CID 10739982

IUPAC3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-prop-1-en-2-yl-2-propylimidazole-4-carboxylic acid
SMILESC=C(C)c1nc(CCC)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c1C(=O)O
InChIInChI=1S/C24H24N2O4/c1-4-7-20-25-21(15(2)3)22(24(29)30)26(20)14-16-10-12-17(13-11-16)18-8-5-6-9-19(18)23(27)28/h5-6,8-13H,2,4,7,14H2,1,3H3,(H,27,28)(H,29,30)
InChIKeyPMGWGXIHVAVICW-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.98
Rot. Bonds8

About 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-prop-1-en-2-yl-2-propylimidazole-4-carboxylic acid

3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-prop-1-en-2-yl-2-propylimidazole-4-carboxylic acid (PubChem CID 10739982) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-prop-1-en-2-yl-2-propylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-prop-1-en-2-yl-2-propylimidazole-4-carboxylic acid
PubChem CID10739982
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-prop-1-en-2-yl-2-propylimidazole-4-carboxylic acid
SMILESC=C(C)c1nc(CCC)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c1C(=O)O
InChIInChI=1S/C24H24N2O4/c1-4-7-20-25-21(15(2)3)22(24(29)30)26(20)14-16-10-12-17(13-11-16)18-8-5-6-9-19(18)23(27)28/h5-6,8-13H,2,4,7,14H2,1,3H3,(H,27,28)(H,29,30)
InChIKeyPMGWGXIHVAVICW-UHFFFAOYSA-N
XLogP4.98
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.98
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-prop-1-en-2-yl-2-propylimidazole-4-carboxylic acid?
The IUPAC name of 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-prop-1-en-2-yl-2-propylimidazole-4-carboxylic acid (CID 10739982) is 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-prop-1-en-2-yl-2-propylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-prop-1-en-2-yl-2-propylimidazole-4-carboxylic acid?
The canonical SMILES for 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-prop-1-en-2-yl-2-propylimidazole-4-carboxylic acid is C=C(C)c1nc(CCC)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c1C(=O)O.
What is the InChIKey of 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-prop-1-en-2-yl-2-propylimidazole-4-carboxylic acid?
The InChIKey is PMGWGXIHVAVICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-4-7-20-25-21(15(2)3)22(24(29)30)26(20)14-16-10-12-17(13-11-16)18-8-5-6-9-19(18)23(27)28/h5-6,8-13H,2,4,7,14H2,1,3H3,(H,27,28)(H,29,30).
What are the key properties of 3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-prop-1-en-2-yl-2-propylimidazole-4-carboxylic acid?
3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-prop-1-en-2-yl-2-propylimidazole-4-carboxylic acid has a molecular weight of 404.47 g/mol, XLogP of 4.98, 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-prop-1-en-2-yl-2-propylimidazole-4-carboxylic acid is sourced from PubChem (CID 10739982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).