2-[4-[[2-[[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-3H-benzimidazole-5-carboxylic acid

C36H26N4O6 — CID 162675969

IUPAC2-[4-[[2-[[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(OCc4ccccc4COc4ccc(-c5nc6ccc(C(=O)O)cc6[nH]5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C36H26N4O6/c41-35(42)23-9-15-29-31(17-23)39-33(37-29)21-5-11-27(12-6-21)45-19-25-3-1-2-4-26(25)20-46-28-13-7-22(8-14-28)34-38-30-16-10-24(36(43)44)18-32(30)40-34/h1-18H,19-20H2,(H,37,39)(H,38,40)(H,41,42)(H,43,44)
InChIKeyZSWZTGHRWIKBPL-UHFFFAOYSA-N
MW610.63 g/mol
LogP7.33
Rot. Bonds10

About 2-[4-[[2-[[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-3H-benzimidazole-5-carboxylic acid

2-[4-[[2-[[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 162675969) has the molecular formula C36H26N4O6 and a molecular weight of 610.63 g/mol. Its IUPAC name is 2-[4-[[2-[[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[2-[[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-3H-benzimidazole-5-carboxylic acid
PubChem CID162675969
Molecular FormulaC36H26N4O6
Molecular Weight610.63 g/mol
Exact Mass610.19
IUPAC Name2-[4-[[2-[[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(OCc4ccccc4COc4ccc(-c5nc6ccc(C(=O)O)cc6[nH]5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C36H26N4O6/c41-35(42)23-9-15-29-31(17-23)39-33(37-29)21-5-11-27(12-6-21)45-19-25-3-1-2-4-26(25)20-46-28-13-7-22(8-14-28)34-38-30-16-10-24(36(43)44)18-32(30)40-34/h1-18H,19-20H2,(H,37,39)(H,38,40)(H,41,42)(H,43,44)
InChIKeyZSWZTGHRWIKBPL-UHFFFAOYSA-N
XLogP7.33
TPSA150.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.63
LogP ≤ 57.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[2-[[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-3H-benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

3-({[4-({2-[(methoxycarbonyl)amino]-1H-1,3-benzodiazol-6-yl}oxy)phenyl]carbamoyl}amino)benzoic acid
CID 10276395
2-(4-(piperidin-4-ylmethoxy)phenyl)-1H-benzo[d]imidazole-5-carboxamide
CID 11501187
2-{4-[(1-Benzylpiperidin-4-YL)methoxy]phenyl}-1H-benzimidazole-6-carboxamide
CID 11524997
2-(8-methyl-2-oxo-2H-chromen-3-yl)-1H-benzimidazole-6-carboxylic acid
CID 22587966
2-[4-(Benzyloxy)phenyl]-1-cyclohexyl-1h-benzimidazole-5-carboxylic acid
CID 491098
2-[4-[[2-(4-Chlorophenyl)-5-methoxy-phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 504693
2-(4-p-Tolyloxy-phenyl)-1H-benzoimidazole-5-carboxylic acid amide
CID 9902666
2-(4-phenoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 9923564
2-[4-(4-Methoxy-phenoxy)-phenyl]-1H-benzoimidazole-5-carboxylic acid amide
CID 9924991
2-[4-(4-Carbamoyl-phenoxy)-phenyl]-1H-benzoimidazole-5-carboxylic acid amide
CID 9947651
2-[4-(3,4-Dimethyl-phenoxy)-phenyl]-1H-benzoimidazole-5-carboxylic acid amide
CID 10108984
2-[4-[Bis(4-fluorophenyl)methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10120254

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[[2-[[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-3H-benzimidazole-5-carboxylic acid (CID 162675969) is 2-[4-[[2-[[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[2-[[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[2-[[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-3H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(-c3ccc(OCc4ccccc4COc4ccc(-c5nc6ccc(C(=O)O)cc6[nH]5)cc4)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-[[2-[[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is ZSWZTGHRWIKBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N4O6/c41-35(42)23-9-15-29-31(17-23)39-33(37-29)21-5-11-27(12-6-21)45-19-25-3-1-2-4-26(25)20-46-28-13-7-22(8-14-28)34-38-30-16-10-24(36(43)44)18-32(30)40-34/h1-18H,19-20H2,(H,37,39)(H,38,40)(H,41,42)(H,43,44).
What are the key properties of 2-[4-[[2-[[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-3H-benzimidazole-5-carboxylic acid?
2-[4-[[2-[[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 610.63 g/mol, XLogP of 7.33, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 162675969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).