3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(2-formylphenyl)benzoic acid

C35H30N6O4 — CID 6483210

IUPAC3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(2-formylphenyl)benzoic acid
SMILESO=Cc1ccccc1-c1ccc(C(=O)O)cc1COc1ccc(-c2nc3cc(-c4nn[nH]n4)ccc3n2C2CCCCC2)cc1
InChIInChI=1S/C35H30N6O4/c42-20-25-6-4-5-9-29(25)30-16-12-24(35(43)44)18-26(30)21-45-28-14-10-22(11-15-28)34-36-31-19-23(33-37-39-40-38-33)13-17-32(31)41(34)27-7-2-1-3-8-27/h4-6,9-20,27H,1-3,7-8,21H2,(H,43,44)(H,37,38,39,40)
InChIKeyJJWILNDZBFUARG-UHFFFAOYSA-N
MW598.66 g/mol
LogP7.15
Rot. Bonds9

About 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(2-formylphenyl)benzoic acid

3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(2-formylphenyl)benzoic acid (PubChem CID 6483210) has the molecular formula C35H30N6O4 and a molecular weight of 598.66 g/mol. Its IUPAC name is 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(2-formylphenyl)benzoic acid.

Molecular Properties

Compound Name3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(2-formylphenyl)benzoic acid
PubChem CID6483210
Molecular FormulaC35H30N6O4
Molecular Weight598.66 g/mol
Exact Mass598.23
IUPAC Name3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(2-formylphenyl)benzoic acid
SMILESO=Cc1ccccc1-c1ccc(C(=O)O)cc1COc1ccc(-c2nc3cc(-c4nn[nH]n4)ccc3n2C2CCCCC2)cc1
InChIInChI=1S/C35H30N6O4/c42-20-25-6-4-5-9-29(25)30-16-12-24(35(43)44)18-26(30)21-45-28-14-10-22(11-15-28)34-36-31-19-23(33-37-39-40-38-33)13-17-32(31)41(34)27-7-2-1-3-8-27/h4-6,9-20,27H,1-3,7-8,21H2,(H,43,44)(H,37,38,39,40)
InChIKeyJJWILNDZBFUARG-UHFFFAOYSA-N
XLogP7.15
TPSA135.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.66
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(Benzyloxy)phenyl]-1-cyclohexyl-1h-benzimidazole-5-carboxylic acid
CID 491098
2-[4-[Bis(4-fluorophenyl)methoxy]-2-fluoro-phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10120254
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
2-[4-(Biphenyl-2-yloxy)-phenyl]-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 10163324
2-(4-Benzhydryloxyphenyl)-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10185481
2-[4-[Bis(4-fluorophenyl)methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10209030
1-Cyclohexyl-2-[4-(2,2-diphenylethoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10229600
2-[4-(2-Biphenyl-2-yl-ethoxy)-phenyl]-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 10229601
2-[4-[Bis(3-fluorophenyl)methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10230544
1-Cyclohexyl-2-[4-(3-phenylpropoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10275979
2-[4-[[2-(4-Chlorophenyl)-5-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 11845101

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(2-formylphenyl)benzoic acid?
The IUPAC name of 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(2-formylphenyl)benzoic acid (CID 6483210) is 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(2-formylphenyl)benzoic acid.
What is the SMILES notation for 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(2-formylphenyl)benzoic acid?
The canonical SMILES for 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(2-formylphenyl)benzoic acid is O=Cc1ccccc1-c1ccc(C(=O)O)cc1COc1ccc(-c2nc3cc(-c4nn[nH]n4)ccc3n2C2CCCCC2)cc1.
What is the InChIKey of 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(2-formylphenyl)benzoic acid?
The InChIKey is JJWILNDZBFUARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N6O4/c42-20-25-6-4-5-9-29(25)30-16-12-24(35(43)44)18-26(30)21-45-28-14-10-22(11-15-28)34-36-31-19-23(33-37-39-40-38-33)13-17-32(31)41(34)27-7-2-1-3-8-27/h4-6,9-20,27H,1-3,7-8,21H2,(H,43,44)(H,37,38,39,40).
What are the key properties of 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(2-formylphenyl)benzoic acid?
3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(2-formylphenyl)benzoic acid has a molecular weight of 598.66 g/mol, XLogP of 7.15, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(2-formylphenyl)benzoic acid is sourced from PubChem (CID 6483210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).