6-[3-(3-cyanophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoic acid

C26H23N3O3 — CID 10180753

IUPAC6-[3-(3-cyanophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoic acid
SMILESN#Cc1cccc(-n2c(-c3ccccc3)nc3ccc(OCCCCCC(=O)O)cc32)c1
InChIInChI=1S/C26H23N3O3/c27-18-19-8-7-11-21(16-19)29-24-17-22(32-15-6-2-5-12-25(30)31)13-14-23(24)28-26(29)20-9-3-1-4-10-20/h1,3-4,7-11,13-14,16-17H,2,5-6,12,15H2,(H,30,31)
InChIKeyJTWZEOCPWJHJEX-UHFFFAOYSA-N
MW425.49 g/mol
LogP5.59
Rot. Bonds9

About 6-[3-(3-cyanophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoic acid

6-[3-(3-cyanophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoic acid (PubChem CID 10180753) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 6-[3-(3-cyanophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoic acid.

Molecular Properties

Compound Name6-[3-(3-cyanophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoic acid
PubChem CID10180753
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name6-[3-(3-cyanophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoic acid
SMILESN#Cc1cccc(-n2c(-c3ccccc3)nc3ccc(OCCCCCC(=O)O)cc32)c1
InChIInChI=1S/C26H23N3O3/c27-18-19-8-7-11-21(16-19)29-24-17-22(32-15-6-2-5-12-25(30)31)13-14-23(24)28-26(29)20-9-3-1-4-10-20/h1,3-4,7-11,13-14,16-17H,2,5-6,12,15H2,(H,30,31)
InChIKeyJTWZEOCPWJHJEX-UHFFFAOYSA-N
XLogP5.59
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.49
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxyphenyl)-2-methyl-1H-benzimidazole-5-carboxylic acid
CID 4516609
3-[[6-(3-Fluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 25115278
3-[[1-Methyl-6-(4-methylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid
CID 25115507
3-[[6-(4-Methoxyphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 68661324
3-[[1-Methyl-6-(3-methylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid
CID 68661587
3-[[6-(3-Fluoro-5-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 68661621
3-[[6-(2-Fluoro-5-methylphenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 68661767
3-[(1-Methyl-6-phenoxy-1H-benzimidazol-2-yl)methoxy]benzoic acid hydrochloride
CID 68661771
3-[[1-Methyl-6-(2-methylphenoxy)benzimidazol-2-yl]methoxy]benzoic acid
CID 68662186
3-[[6-(4-Fluorophenoxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 68662238
4-[2-(2,3-Dihydro-1-benzofuran-6-ylmethyl)-1-methylbenzimidazol-5-yl]oxycyclohexane-1-carboxylic acid
CID 162650008
4-[1-Methyl-2-[(3-methylphenyl)methyl]benzimidazol-5-yl]oxycyclohexane-1-carboxamide
CID 162651512

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3-cyanophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoic acid?
The IUPAC name of 6-[3-(3-cyanophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoic acid (CID 10180753) is 6-[3-(3-cyanophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoic acid.
What is the SMILES notation for 6-[3-(3-cyanophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoic acid?
The canonical SMILES for 6-[3-(3-cyanophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoic acid is N#Cc1cccc(-n2c(-c3ccccc3)nc3ccc(OCCCCCC(=O)O)cc32)c1.
What is the InChIKey of 6-[3-(3-cyanophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoic acid?
The InChIKey is JTWZEOCPWJHJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3/c27-18-19-8-7-11-21(16-19)29-24-17-22(32-15-6-2-5-12-25(30)31)13-14-23(24)28-26(29)20-9-3-1-4-10-20/h1,3-4,7-11,13-14,16-17H,2,5-6,12,15H2,(H,30,31).
What are the key properties of 6-[3-(3-cyanophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoic acid?
6-[3-(3-cyanophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoic acid has a molecular weight of 425.49 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3-cyanophenyl)-2-phenylbenzimidazol-5-yl]oxyhexanoic acid is sourced from PubChem (CID 10180753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).