2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-fluorophenyl]-3H-benzimidazole-5-carboxylic acid

C22H13FN4O4 — CID 138618078

IUPAC2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-fluorophenyl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(-c4nc5ccc(C(=O)O)cc5[nH]4)c(F)c3)[nH]c2c1
InChIInChI=1S/C22H13FN4O4/c23-14-7-10(19-24-15-5-2-11(21(28)29)8-17(15)26-19)1-4-13(14)20-25-16-6-3-12(22(30)31)9-18(16)27-20/h1-9H,(H,24,26)(H,25,27)(H,28,29)(H,30,31)
InChIKeyLVWMPPNEYNFBJI-UHFFFAOYSA-N
MW416.37 g/mol
LogP4.31
Rot. Bonds4

About 2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-fluorophenyl]-3H-benzimidazole-5-carboxylic acid

2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-fluorophenyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 138618078) has the molecular formula C22H13FN4O4 and a molecular weight of 416.37 g/mol. Its IUPAC name is 2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-fluorophenyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-fluorophenyl]-3H-benzimidazole-5-carboxylic acid
PubChem CID138618078
Molecular FormulaC22H13FN4O4
Molecular Weight416.37 g/mol
Exact Mass416.09
IUPAC Name2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-fluorophenyl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(-c4nc5ccc(C(=O)O)cc5[nH]4)c(F)c3)[nH]c2c1
InChIInChI=1S/C22H13FN4O4/c23-14-7-10(19-24-15-5-2-11(21(28)29)8-17(15)26-19)1-4-13(14)20-25-16-6-3-12(22(30)31)9-18(16)27-20/h1-9H,(H,24,26)(H,25,27)(H,28,29)(H,30,31)
InChIKeyLVWMPPNEYNFBJI-UHFFFAOYSA-N
XLogP4.31
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.37
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-fluorophenyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-fluorophenyl]-3H-benzimidazole-5-carboxylic acid (CID 138618078) is 2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-fluorophenyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-fluorophenyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-fluorophenyl]-3H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(-c3ccc(-c4nc5ccc(C(=O)O)cc5[nH]4)c(F)c3)[nH]c2c1.
What is the InChIKey of 2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-fluorophenyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is LVWMPPNEYNFBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13FN4O4/c23-14-7-10(19-24-15-5-2-11(21(28)29)8-17(15)26-19)1-4-13(14)20-25-16-6-3-12(22(30)31)9-18(16)27-20/h1-9H,(H,24,26)(H,25,27)(H,28,29)(H,30,31).
What are the key properties of 2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-fluorophenyl]-3H-benzimidazole-5-carboxylic acid?
2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-fluorophenyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 416.37 g/mol, XLogP of 4.31, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-carboxy-1H-benzimidazol-2-yl)-3-fluorophenyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 138618078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).