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

C33H28N4O6 — CID 25255580

IUPAC2-[4-[5-[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(OCCCCCOc4ccc(-c5nc6ccc(C(=O)O)cc6[nH]5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C33H28N4O6/c38-32(39)22-8-14-26-28(18-22)36-30(34-26)20-4-10-24(11-5-20)42-16-2-1-3-17-43-25-12-6-21(7-13-25)31-35-27-15-9-23(33(40)41)19-29(27)37-31/h4-15,18-19H,1-3,16-17H2,(H,34,36)(H,35,37)(H,38,39)(H,40,41)
InChIKeyJGXCJNXVYFVPMR-UHFFFAOYSA-N
MW576.61 g/mol
LogP6.80
Rot. Bonds12

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

2-[4-[5-[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 25255580) has the molecular formula C33H28N4O6 and a molecular weight of 576.61 g/mol. Its IUPAC name is 2-[4-[5-[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[5-[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-3H-benzimidazole-5-carboxylic acid
PubChem CID25255580
Molecular FormulaC33H28N4O6
Molecular Weight576.61 g/mol
Exact Mass576.20
IUPAC Name2-[4-[5-[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(OCCCCCOc4ccc(-c5nc6ccc(C(=O)O)cc6[nH]5)cc4)cc3)[nH]c2c1
InChIInChI=1S/C33H28N4O6/c38-32(39)22-8-14-26-28(18-22)36-30(34-26)20-4-10-24(11-5-20)42-16-2-1-3-17-43-25-12-6-21(7-13-25)31-35-27-15-9-23(33(40)41)19-29(27)37-31/h4-15,18-19H,1-3,16-17H2,(H,34,36)(H,35,37)(H,38,39)(H,40,41)
InChIKeyJGXCJNXVYFVPMR-UHFFFAOYSA-N
XLogP6.80
TPSA150.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.61
LogP ≤ 56.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-(4-(3-Hydroxyphenoxy)phenyl)-1h-Benzo[d]imidazole-5-Carboxamide
CID 11371378
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
Fgi-103
CID 5477931
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-(4-Nitro-phenoxy)-phenyl]-1H-benzoimidazole-5-carboxylic acid amide
CID 9969614

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[5-[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-3H-benzimidazole-5-carboxylic acid (CID 25255580) is 2-[4-[5-[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[5-[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[5-[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-3H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(-c3ccc(OCCCCCOc4ccc(-c5nc6ccc(C(=O)O)cc6[nH]5)cc4)cc3)[nH]c2c1.
What is the InChIKey of 2-[4-[5-[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is JGXCJNXVYFVPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O6/c38-32(39)22-8-14-26-28(18-22)36-30(34-26)20-4-10-24(11-5-20)42-16-2-1-3-17-43-25-12-6-21(7-13-25)31-35-27-15-9-23(33(40)41)19-29(27)37-31/h4-15,18-19H,1-3,16-17H2,(H,34,36)(H,35,37)(H,38,39)(H,40,41).
What are the key properties of 2-[4-[5-[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-3H-benzimidazole-5-carboxylic acid?
2-[4-[5-[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 576.61 g/mol, XLogP of 6.80, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[4-(6-carboxy-1H-benzimidazol-2-yl)phenoxy]pentoxy]phenyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 25255580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).