2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(3-phenoxypropyl)benzimidazole

C25H25ClN2O2 — CID 16999141

IUPAC2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(3-phenoxypropyl)benzimidazole
SMILESCc1cc(OC(C)c2nc3ccccc3n2CCCOc2ccccc2)ccc1Cl
InChIInChI=1S/C25H25ClN2O2/c1-18-17-21(13-14-22(18)26)30-19(2)25-27-23-11-6-7-12-24(23)28(25)15-8-16-29-20-9-4-3-5-10-20/h3-7,9-14,17,19H,8,15-16H2,1-2H3
InChIKeySBLNTDGQWBVYMS-UHFFFAOYSA-N
MW420.94 g/mol
LogP6.61
Rot. Bonds8

About 2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(3-phenoxypropyl)benzimidazole

2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(3-phenoxypropyl)benzimidazole (PubChem CID 16999141) has the molecular formula C25H25ClN2O2 and a molecular weight of 420.94 g/mol. Its IUPAC name is 2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(3-phenoxypropyl)benzimidazole.

Molecular Properties

Compound Name2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(3-phenoxypropyl)benzimidazole
PubChem CID16999141
Molecular FormulaC25H25ClN2O2
Molecular Weight420.94 g/mol
Exact Mass420.16
IUPAC Name2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(3-phenoxypropyl)benzimidazole
SMILESCc1cc(OC(C)c2nc3ccccc3n2CCCOc2ccccc2)ccc1Cl
InChIInChI=1S/C25H25ClN2O2/c1-18-17-21(13-14-22(18)26)30-19(2)25-27-23-11-6-7-12-24(23)28(25)15-8-16-29-20-9-4-3-5-10-20/h3-7,9-14,17,19H,8,15-16H2,1-2H3
InChIKeySBLNTDGQWBVYMS-UHFFFAOYSA-N
XLogP6.61
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.94
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole
CID 16999148
2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[4-(2,4-dimethylphenoxy)butyl]benzimidazole
CID 16999173
2-[1-(4-chlorophenoxy)ethyl]-1-[3-(3,4-dimethylphenoxy)propyl]benzimidazole
CID 16998999
2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(2-naphthalen-1-yloxyethyl)benzimidazole
CID 16999140
N-[1-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide
CID 16972594
2-[(1R)-1-phenoxyethyl]-1-(2-phenoxyethyl)benzimidazole
CID 7574593
N-[1-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16970030
2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(2-cyclohexylethyl)benzimidazole
CID 16999112
2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(2-methylprop-2-enyl)benzimidazole
CID 16999069
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-propan-2-ylbenzimidazole
CID 16996543
2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-[(3-methylphenyl)methyl]benzimidazole
CID 16999090
4-[1-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]morpholine
CID 18885118

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(3-phenoxypropyl)benzimidazole?
The IUPAC name of 2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(3-phenoxypropyl)benzimidazole (CID 16999141) is 2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(3-phenoxypropyl)benzimidazole.
What is the SMILES notation for 2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(3-phenoxypropyl)benzimidazole?
The canonical SMILES for 2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(3-phenoxypropyl)benzimidazole is Cc1cc(OC(C)c2nc3ccccc3n2CCCOc2ccccc2)ccc1Cl.
What is the InChIKey of 2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(3-phenoxypropyl)benzimidazole?
The InChIKey is SBLNTDGQWBVYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O2/c1-18-17-21(13-14-22(18)26)30-19(2)25-27-23-11-6-7-12-24(23)28(25)15-8-16-29-20-9-4-3-5-10-20/h3-7,9-14,17,19H,8,15-16H2,1-2H3.
What are the key properties of 2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(3-phenoxypropyl)benzimidazole?
2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(3-phenoxypropyl)benzimidazole has a molecular weight of 420.94 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloro-3-methylphenoxy)ethyl]-1-(3-phenoxypropyl)benzimidazole is sourced from PubChem (CID 16999141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).