2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-chloro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid

C24H19ClN4O6 — CID 135528469

About 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-chloro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid

2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-chloro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid (PubChem CID 135528469) has the molecular formula C24H19ClN4O6 and a molecular weight of 494.89 g/mol. Its IUPAC name is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-chloro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid.

Molecular Properties

• Compound Name: 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-chloro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid
• PubChem CID: 135528469
• Molecular Formula: C24H19ClN4O6
• Molecular Weight: 494.89 g/mol
• Exact Mass: 494.10
• IUPAC Name: 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-chloro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid
• SMILES: [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(Cl)ccc4O)c3O)[nH]c2c1
• InChI: InChI=1S/C24H19ClN4O6/c25-12-2-4-19(30)14(8-12)15-5-11(13(24(34)35)9-20(31)32)6-16(21(15)33)23-28-17-3-1-10(22(26)27)7-18(17)29-23/h1-8,13,30,33H,9H2,(H3,26,27)(H,28,29)(H,31,32)(H,34,35)
• InChIKey: QHNWGYJBPWRWJW-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 193.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.89
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-chloro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid?

The IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-chloro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid (CID 135528469) is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-chloro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid.

What is the SMILES notation for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-chloro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid?

The canonical SMILES for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-chloro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid is [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(Cl)ccc4O)c3O)[nH]c2c1.

What is the InChIKey of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-chloro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid?

The InChIKey is QHNWGYJBPWRWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O6/c25-12-2-4-19(30)14(8-12)15-5-11(13(24(34)35)9-20(31)32)6-16(21(15)33)23-28-17-3-1-10(22(26)27)7-18(17)29-23/h1-8,13,30,33H,9H2,(H3,26,27)(H,28,29)(H,31,32)(H,34,35).

What are the key properties of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-chloro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid?

2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-chloro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid has a molecular weight of 494.89 g/mol, XLogP of 3.89, 7 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-chloro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid is sourced from PubChem (CID 135528469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).