3-[[2-(2-methylphenyl)-5-(2-phenylethenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid

C26H21N3O3 — CID 174445101

IUPAC3-[[2-(2-methylphenyl)-5-(2-phenylethenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
SMILESCc1ccccc1-c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(C=Cc2ccccc2)[nH]1
InChIInChI=1S/C26H21N3O3/c1-17-8-5-6-13-21(17)24-28-22(15-14-18-9-3-2-4-10-18)23(29-24)25(30)27-20-12-7-11-19(16-20)26(31)32/h2-16H,1H3,(H,27,30)(H,28,29)(H,31,32)
InChIKeyFAXWHWYOMGFSMS-UHFFFAOYSA-N
MW423.47 g/mol
LogP5.51
Rot. Bonds6

About 3-[[2-(2-methylphenyl)-5-(2-phenylethenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid

3-[[2-(2-methylphenyl)-5-(2-phenylethenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid (PubChem CID 174445101) has the molecular formula C26H21N3O3 and a molecular weight of 423.47 g/mol. Its IUPAC name is 3-[[2-(2-methylphenyl)-5-(2-phenylethenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(2-methylphenyl)-5-(2-phenylethenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
PubChem CID174445101
Molecular FormulaC26H21N3O3
Molecular Weight423.47 g/mol
Exact Mass423.16
IUPAC Name3-[[2-(2-methylphenyl)-5-(2-phenylethenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
SMILESCc1ccccc1-c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(C=Cc2ccccc2)[nH]1
InChIInChI=1S/C26H21N3O3/c1-17-8-5-6-13-21(17)24-28-22(15-14-18-9-3-2-4-10-18)23(29-24)25(30)27-20-12-7-11-19(16-20)26(31)32/h2-16H,1H3,(H,27,30)(H,28,29)(H,31,32)
InChIKeyFAXWHWYOMGFSMS-UHFFFAOYSA-N
XLogP5.51
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.47
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-methylphenyl)-5-(2-phenylethenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[2-(2-methylphenyl)-5-(2-phenylethenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid (CID 174445101) is 3-[[2-(2-methylphenyl)-5-(2-phenylethenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(2-methylphenyl)-5-(2-phenylethenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(2-methylphenyl)-5-(2-phenylethenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid is Cc1ccccc1-c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(C=Cc2ccccc2)[nH]1.
What is the InChIKey of 3-[[2-(2-methylphenyl)-5-(2-phenylethenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid?
The InChIKey is FAXWHWYOMGFSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3/c1-17-8-5-6-13-21(17)24-28-22(15-14-18-9-3-2-4-10-18)23(29-24)25(30)27-20-12-7-11-19(16-20)26(31)32/h2-16H,1H3,(H,27,30)(H,28,29)(H,31,32).
What are the key properties of 3-[[2-(2-methylphenyl)-5-(2-phenylethenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid?
3-[[2-(2-methylphenyl)-5-(2-phenylethenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid has a molecular weight of 423.47 g/mol, XLogP of 5.51, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-methylphenyl)-5-(2-phenylethenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 174445101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).