4-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]benzoic acid

C27H22N2O3 — CID 155561107

IUPAC4-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc3ccccc3n2CCCOc2cccc3ccccc23)cc1
InChIInChI=1S/C27H22N2O3/c30-27(31)21-15-13-20(14-16-21)26-28-23-10-3-4-11-24(23)29(26)17-6-18-32-25-12-5-8-19-7-1-2-9-22(19)25/h1-5,7-16H,6,17-18H2,(H,30,31)
InChIKeyYBUOKMACXVCJRY-UHFFFAOYSA-N
MW422.48 g/mol
LogP6.02
Rot. Bonds7

About 4-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]benzoic acid

4-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]benzoic acid (PubChem CID 155561107) has the molecular formula C27H22N2O3 and a molecular weight of 422.48 g/mol. Its IUPAC name is 4-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]benzoic acid
PubChem CID155561107
Molecular FormulaC27H22N2O3
Molecular Weight422.48 g/mol
Exact Mass422.16
IUPAC Name4-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc3ccccc3n2CCCOc2cccc3ccccc23)cc1
InChIInChI=1S/C27H22N2O3/c30-27(31)21-15-13-20(14-16-21)26-28-23-10-3-4-11-24(23)29(26)17-6-18-32-25-12-5-8-19-7-1-2-9-22(19)25/h1-5,7-16H,6,17-18H2,(H,30,31)
InChIKeyYBUOKMACXVCJRY-UHFFFAOYSA-N
XLogP6.02
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.48
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1-Methylbenzimidazol-2-yl)chromen-2-one
CID 951231
2-[4-(Benzyloxy)phenyl]-1-cyclohexyl-1h-benzimidazole-5-carboxylic acid
CID 491098
KW-3635 free acid
CID 5311396
11-[2-(5-Methyl-benzoimidazol-1-yl)-ethylidene]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 9978044
11-[2-(4,5-Dimethyl-benzoimidazol-1-yl)-ethylidene]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 9978920
11-[2-(6-Fluoro-benzoimidazol-1-yl)-ethylidene]-6,11-dihydro-dibenzo[b,e]oxepine-2-carboxylic acid
CID 10001037
(E)-11-[2-[5-(Trifluoromethyl)-1H-benzimidazol-1-yl]ethylidene]-6,11-dihydrodibenz[b,e]oxepin-2-carboxylic acid
CID 10026771
(11Z)-11-[2-(5,6-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 10047167
(11E)-11-[2-[6-[hydroxy(phenyl)methyl]benzimidazol-1-yl]ethylidene]-6H-benzo[c][1]benzoxepine-2-carboxylic acid
CID 10051178
2-ethoxy-3-[[5-(2H-tetrazol-5-yl)benzo[b][1]benzoxepin-2-yl]methyl]benzimidazole-4-carboxylic acid
CID 10096683
1-Cyclohexyl-2-[4-(5-phenylpentoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10140778
2-[4-(Biphenyl-2-ylmethoxy)-phenyl]-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 10141859

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]benzoic acid?
The IUPAC name of 4-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]benzoic acid (CID 155561107) is 4-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]benzoic acid?
The canonical SMILES for 4-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]benzoic acid is O=C(O)c1ccc(-c2nc3ccccc3n2CCCOc2cccc3ccccc23)cc1.
What is the InChIKey of 4-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]benzoic acid?
The InChIKey is YBUOKMACXVCJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O3/c30-27(31)21-15-13-20(14-16-21)26-28-23-10-3-4-11-24(23)29(26)17-6-18-32-25-12-5-8-19-7-1-2-9-22(19)25/h1-5,7-16H,6,17-18H2,(H,30,31).
What are the key properties of 4-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]benzoic acid?
4-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]benzoic acid has a molecular weight of 422.48 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]benzoic acid is sourced from PubChem (CID 155561107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).