2-(3-chloro-4-pentoxyphenyl)-1H-benzimidazole

C18H19ClN2O — CID 168553650

IUPAC2-(3-chloro-4-pentoxyphenyl)-1H-benzimidazole
SMILESCCCCCOc1ccc(-c2nc3ccccc3[nH]2)cc1Cl
InChIInChI=1S/C18H19ClN2O/c1-2-3-6-11-22-17-10-9-13(12-14(17)19)18-20-15-7-4-5-8-16(15)21-18/h4-5,7-10,12H,2-3,6,11H2,1H3,(H,20,21)
InChIKeyCIVNFEWPZDRSMD-UHFFFAOYSA-N
MW314.82 g/mol
LogP5.45
Rot. Bonds6

About 2-(3-chloro-4-pentoxyphenyl)-1H-benzimidazole

2-(3-chloro-4-pentoxyphenyl)-1H-benzimidazole (PubChem CID 168553650) has the molecular formula C18H19ClN2O and a molecular weight of 314.82 g/mol. Its IUPAC name is 2-(3-chloro-4-pentoxyphenyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(3-chloro-4-pentoxyphenyl)-1H-benzimidazole
PubChem CID168553650
Molecular FormulaC18H19ClN2O
Molecular Weight314.82 g/mol
Exact Mass314.12
IUPAC Name2-(3-chloro-4-pentoxyphenyl)-1H-benzimidazole
SMILESCCCCCOc1ccc(-c2nc3ccccc3[nH]2)cc1Cl
InChIInChI=1S/C18H19ClN2O/c1-2-3-6-11-22-17-10-9-13(12-14(17)19)18-20-15-7-4-5-8-16(15)21-18/h4-5,7-10,12H,2-3,6,11H2,1H3,(H,20,21)
InChIKeyCIVNFEWPZDRSMD-UHFFFAOYSA-N
XLogP5.45
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.82
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hexoxy-3-methoxyphenyl)-1H-benzimidazole
CID 19224099
2-[3-chloro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1H-benzimidazole
CID 11269144
2-(4-methoxy-3-propoxyphenyl)-1H-benzimidazole
CID 110539403
2-(3-chloro-4-propoxyphenyl)-3H-quinazolin-4-one
CID 168551941
2-(4-methyl-3-propoxyphenyl)-1H-benzimidazole
CID 168553903
2-[2-butoxy-5-(4-methylphenyl)phenyl]-1H-benzimidazole
CID 168554882
[4-(1H-benzimidazol-2-yl)-2-chlorophenyl] 2,2-dimethylpropanoate
CID 10268363
2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole
CID 110538737
2-(3-bromo-4-hexoxy-5-methoxyphenyl)-1H-benzimidazole
CID 19224134
2-[4-[10-[4-(1H-benzimidazol-2-yl)phenoxy]decoxy]phenyl]-1H-benzimidazole
CID 56656183
2-[4-[6-[4-(1H-benzimidazol-2-yl)phenoxy]hexoxy]phenyl]-1H-benzimidazole
CID 25255576
2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1H-benzimidazole
CID 19224198

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-pentoxyphenyl)-1H-benzimidazole?
The IUPAC name of 2-(3-chloro-4-pentoxyphenyl)-1H-benzimidazole (CID 168553650) is 2-(3-chloro-4-pentoxyphenyl)-1H-benzimidazole.
What is the SMILES notation for 2-(3-chloro-4-pentoxyphenyl)-1H-benzimidazole?
The canonical SMILES for 2-(3-chloro-4-pentoxyphenyl)-1H-benzimidazole is CCCCCOc1ccc(-c2nc3ccccc3[nH]2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-pentoxyphenyl)-1H-benzimidazole?
The InChIKey is CIVNFEWPZDRSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O/c1-2-3-6-11-22-17-10-9-13(12-14(17)19)18-20-15-7-4-5-8-16(15)21-18/h4-5,7-10,12H,2-3,6,11H2,1H3,(H,20,21).
What are the key properties of 2-(3-chloro-4-pentoxyphenyl)-1H-benzimidazole?
2-(3-chloro-4-pentoxyphenyl)-1H-benzimidazole has a molecular weight of 314.82 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-pentoxyphenyl)-1H-benzimidazole is sourced from PubChem (CID 168553650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).