2-[3-(6-carboxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-carboxylic acid

C22H14N4O4 — CID 1211926

IUPAC2-[3-(6-carboxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3cccc(-c4nc5ccc(C(=O)O)cc5[nH]4)c3)[nH]c2c1
InChIInChI=1S/C22H14N4O4/c27-21(28)13-4-6-15-17(9-13)25-19(23-15)11-2-1-3-12(8-11)20-24-16-7-5-14(22(29)30)10-18(16)26-20/h1-10H,(H,23,25)(H,24,26)(H,27,28)(H,29,30)
InChIKeyTYWUMOFNWPUZTE-UHFFFAOYSA-N
MW398.38 g/mol
LogP4.17
Rot. Bonds4

About 2-[3-(6-carboxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-carboxylic acid

2-[3-(6-carboxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 1211926) has the molecular formula C22H14N4O4 and a molecular weight of 398.38 g/mol. Its IUPAC name is 2-[3-(6-carboxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-(6-carboxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-carboxylic acid
PubChem CID1211926
Molecular FormulaC22H14N4O4
Molecular Weight398.38 g/mol
Exact Mass398.10
IUPAC Name2-[3-(6-carboxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3cccc(-c4nc5ccc(C(=O)O)cc5[nH]4)c3)[nH]c2c1
InChIInChI=1S/C22H14N4O4/c27-21(28)13-4-6-15-17(9-13)25-19(23-15)11-2-1-3-12(8-11)20-24-16-7-5-14(22(29)30)10-18(16)26-20/h1-10H,(H,23,25)(H,24,26)(H,27,28)(H,29,30)
InChIKeyTYWUMOFNWPUZTE-UHFFFAOYSA-N
XLogP4.17
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-carboxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[3-(6-carboxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-carboxylic acid (CID 1211926) is 2-[3-(6-carboxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-(6-carboxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[3-(6-carboxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(-c3cccc(-c4nc5ccc(C(=O)O)cc5[nH]4)c3)[nH]c2c1.
What is the InChIKey of 2-[3-(6-carboxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is TYWUMOFNWPUZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4O4/c27-21(28)13-4-6-15-17(9-13)25-19(23-15)11-2-1-3-12(8-11)20-24-16-7-5-14(22(29)30)10-18(16)26-20/h1-10H,(H,23,25)(H,24,26)(H,27,28)(H,29,30).
What are the key properties of 2-[3-(6-carboxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-carboxylic acid?
2-[3-(6-carboxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 398.38 g/mol, XLogP of 4.17, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-carboxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 1211926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).