4-[5-[4-[3-(carboxymethyl)-2-(4-carboxyphenyl)imidazol-4-yl]phenyl]-1-(2,2-dihydroxyethyl)imidazol-2-yl]benzoic acid

C30H24N4O8 — CID 123984905

About 4-[5-[4-[3-(carboxymethyl)-2-(4-carboxyphenyl)imidazol-4-yl]phenyl]-1-(2,2-dihydroxyethyl)imidazol-2-yl]benzoic acid

4-[5-[4-[3-(carboxymethyl)-2-(4-carboxyphenyl)imidazol-4-yl]phenyl]-1-(2,2-dihydroxyethyl)imidazol-2-yl]benzoic acid (PubChem CID 123984905) has the molecular formula C30H24N4O8 and a molecular weight of 568.54 g/mol. Its IUPAC name is 4-[5-[4-[3-(carboxymethyl)-2-(4-carboxyphenyl)imidazol-4-yl]phenyl]-1-(2,2-dihydroxyethyl)imidazol-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[4-[3-(carboxymethyl)-2-(4-carboxyphenyl)imidazol-4-yl]phenyl]-1-(2,2-dihydroxyethyl)imidazol-2-yl]benzoic acid
• PubChem CID: 123984905
• Molecular Formula: C30H24N4O8
• Molecular Weight: 568.54 g/mol
• Exact Mass: 568.16
• IUPAC Name: 4-[5-[4-[3-(carboxymethyl)-2-(4-carboxyphenyl)imidazol-4-yl]phenyl]-1-(2,2-dihydroxyethyl)imidazol-2-yl]benzoic acid
• SMILES: O=C(O)Cn1c(-c2ccc(-c3cnc(-c4ccc(C(=O)O)cc4)n3CC(O)O)cc2)cnc1-c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C30H24N4O8/c35-25(36)15-33-23(13-31-27(33)19-5-9-21(10-6-19)29(39)40)17-1-2-18(4-3-17)24-14-32-28(34(24)16-26(37)38)20-7-11-22(12-8-20)30(41)42/h1-14,25,35-36H,15-16H2,(H,37,38)(H,39,40)(H,41,42)
• InChIKey: LABGAIUGJQEOBI-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 188.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.54
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[3-(carboxymethyl)-2-(4-carboxyphenyl)imidazol-4-yl]phenyl]-1-(2,2-dihydroxyethyl)imidazol-2-yl]benzoic acid?

The IUPAC name of 4-[5-[4-[3-(carboxymethyl)-2-(4-carboxyphenyl)imidazol-4-yl]phenyl]-1-(2,2-dihydroxyethyl)imidazol-2-yl]benzoic acid (CID 123984905) is 4-[5-[4-[3-(carboxymethyl)-2-(4-carboxyphenyl)imidazol-4-yl]phenyl]-1-(2,2-dihydroxyethyl)imidazol-2-yl]benzoic acid.

What is the SMILES notation for 4-[5-[4-[3-(carboxymethyl)-2-(4-carboxyphenyl)imidazol-4-yl]phenyl]-1-(2,2-dihydroxyethyl)imidazol-2-yl]benzoic acid?

The canonical SMILES for 4-[5-[4-[3-(carboxymethyl)-2-(4-carboxyphenyl)imidazol-4-yl]phenyl]-1-(2,2-dihydroxyethyl)imidazol-2-yl]benzoic acid is O=C(O)Cn1c(-c2ccc(-c3cnc(-c4ccc(C(=O)O)cc4)n3CC(O)O)cc2)cnc1-c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[5-[4-[3-(carboxymethyl)-2-(4-carboxyphenyl)imidazol-4-yl]phenyl]-1-(2,2-dihydroxyethyl)imidazol-2-yl]benzoic acid?

The InChIKey is LABGAIUGJQEOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O8/c35-25(36)15-33-23(13-31-27(33)19-5-9-21(10-6-19)29(39)40)17-1-2-18(4-3-17)24-14-32-28(34(24)16-26(37)38)20-7-11-22(12-8-20)30(41)42/h1-14,25,35-36H,15-16H2,(H,37,38)(H,39,40)(H,41,42).

What are the key properties of 4-[5-[4-[3-(carboxymethyl)-2-(4-carboxyphenyl)imidazol-4-yl]phenyl]-1-(2,2-dihydroxyethyl)imidazol-2-yl]benzoic acid?

4-[5-[4-[3-(carboxymethyl)-2-(4-carboxyphenyl)imidazol-4-yl]phenyl]-1-(2,2-dihydroxyethyl)imidazol-2-yl]benzoic acid has a molecular weight of 568.54 g/mol, XLogP of 3.54, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-[3-(carboxymethyl)-2-(4-carboxyphenyl)imidazol-4-yl]phenyl]-1-(2,2-dihydroxyethyl)imidazol-2-yl]benzoic acid is sourced from PubChem (CID 123984905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).