2-[2-[4-(5-phenylpentoxy)phenyl]ethyl]-3H-benzimidazole-5-carboxylic acid

C27H28N2O3 — CID 10296199

IUPAC2-[2-[4-(5-phenylpentoxy)phenyl]ethyl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CCc3ccc(OCCCCCc4ccccc4)cc3)[nH]c2c1
InChIInChI=1S/C27H28N2O3/c30-27(31)22-13-16-24-25(19-22)29-26(28-24)17-12-21-10-14-23(15-11-21)32-18-6-2-5-9-20-7-3-1-4-8-20/h1,3-4,7-8,10-11,13-16,19H,2,5-6,9,12,17-18H2,(H,28,29)(H,30,31)
InChIKeyYTJLHFBAZYNXCE-UHFFFAOYSA-N
MW428.53 g/mol
LogP5.84
Rot. Bonds11

About 2-[2-[4-(5-phenylpentoxy)phenyl]ethyl]-3H-benzimidazole-5-carboxylic acid

2-[2-[4-(5-phenylpentoxy)phenyl]ethyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 10296199) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-[2-[4-(5-phenylpentoxy)phenyl]ethyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-[4-(5-phenylpentoxy)phenyl]ethyl]-3H-benzimidazole-5-carboxylic acid
PubChem CID10296199
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name2-[2-[4-(5-phenylpentoxy)phenyl]ethyl]-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CCc3ccc(OCCCCCc4ccccc4)cc3)[nH]c2c1
InChIInChI=1S/C27H28N2O3/c30-27(31)22-13-16-24-25(19-22)29-26(28-24)17-12-21-10-14-23(15-11-21)32-18-6-2-5-9-20-7-3-1-4-8-20/h1,3-4,7-8,10-11,13-16,19H,2,5-6,9,12,17-18H2,(H,28,29)(H,30,31)
InChIKeyYTJLHFBAZYNXCE-UHFFFAOYSA-N
XLogP5.84
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid dichloride
CID 43829299
2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 44630855
2-pentadecyl-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 158269764
2-[(4-methylphenoxy)methyl]-3H-benzimidazole-5-carboxylic acid
CID 84756425
2-(3,3-dimethylbutyl)-3H-benzimidazole-5-carboxylic acid
CID 11288070
2-[3-oxo-3-[4-(5-phenylpentoxy)phenyl]propyl]-1,3-benzoxazole-6-carboxylic acid
CID 70187931
4-(5-phenylpentoxy)benzamide
CID 142267536
2-[2-(4-acetamidophenyl)ethyl]-N-(3-phenylpropyl)-3H-benzimidazole-5-carboxamide
CID 46335013
2-(3-methoxy-3-oxopropyl)-3H-benzimidazole-5-carboxylic acid
CID 18740804
4-(4-phenylbutoxy)benzamide
CID 11963163
6-methyl-2-(6-phenylhexyl)-1H-benzimidazole
CID 139625761
5-[(2-propyl-3H-benzimidazol-5-yl)oxy]pentanoic acid
CID 84816306

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(5-phenylpentoxy)phenyl]ethyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2-[4-(5-phenylpentoxy)phenyl]ethyl]-3H-benzimidazole-5-carboxylic acid (CID 10296199) is 2-[2-[4-(5-phenylpentoxy)phenyl]ethyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-[4-(5-phenylpentoxy)phenyl]ethyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2-[4-(5-phenylpentoxy)phenyl]ethyl]-3H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CCc3ccc(OCCCCCc4ccccc4)cc3)[nH]c2c1.
What is the InChIKey of 2-[2-[4-(5-phenylpentoxy)phenyl]ethyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is YTJLHFBAZYNXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c30-27(31)22-13-16-24-25(19-22)29-26(28-24)17-12-21-10-14-23(15-11-21)32-18-6-2-5-9-20-7-3-1-4-8-20/h1,3-4,7-8,10-11,13-16,19H,2,5-6,9,12,17-18H2,(H,28,29)(H,30,31).
What are the key properties of 2-[2-[4-(5-phenylpentoxy)phenyl]ethyl]-3H-benzimidazole-5-carboxylic acid?
2-[2-[4-(5-phenylpentoxy)phenyl]ethyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 428.53 g/mol, XLogP of 5.84, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(5-phenylpentoxy)phenyl]ethyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 10296199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).