1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(E)-2-(furan-2-yl)ethenyl]benzimidazole

C24H23ClN2O2 — CID 16999939

IUPAC1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(E)-2-(furan-2-yl)ethenyl]benzimidazole
SMILESCc1cc(OCCCn2c(/C=C/c3ccco3)nc3ccccc32)cc(C)c1Cl
InChIInChI=1S/C24H23ClN2O2/c1-17-15-20(16-18(2)24(17)25)29-14-6-12-27-22-9-4-3-8-21(22)26-23(27)11-10-19-7-5-13-28-19/h3-5,7-11,13,15-16H,6,12,14H2,1-2H3/b11-10+
InChIKeyMTRKCLIDAQUJNT-ZHACJKMWSA-N
MW406.91 g/mol
LogP6.54
Rot. Bonds7

About 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(E)-2-(furan-2-yl)ethenyl]benzimidazole

1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(E)-2-(furan-2-yl)ethenyl]benzimidazole (PubChem CID 16999939) has the molecular formula C24H23ClN2O2 and a molecular weight of 406.91 g/mol. Its IUPAC name is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(E)-2-(furan-2-yl)ethenyl]benzimidazole.

Molecular Properties

Compound Name1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(E)-2-(furan-2-yl)ethenyl]benzimidazole
PubChem CID16999939
Molecular FormulaC24H23ClN2O2
Molecular Weight406.91 g/mol
Exact Mass406.14
IUPAC Name1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(E)-2-(furan-2-yl)ethenyl]benzimidazole
SMILESCc1cc(OCCCn2c(/C=C/c3ccco3)nc3ccccc32)cc(C)c1Cl
InChIInChI=1S/C24H23ClN2O2/c1-17-15-20(16-18(2)24(17)25)29-14-6-12-27-22-9-4-3-8-21(22)26-23(27)11-10-19-7-5-13-28-19/h3-5,7-11,13,15-16H,6,12,14H2,1-2H3/b11-10+
InChIKeyMTRKCLIDAQUJNT-ZHACJKMWSA-N
XLogP6.54
TPSA40.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.91
LogP ≤ 56.54
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

1-[2-(4-chlorophenoxy)ethyl]-2-[2-(furan-2-yl)ethenyl]benzimidazole
CID 3723983
2-[(E)-2-(furan-2-yl)ethenyl]-1-[2-(4-methoxyphenoxy)ethyl]benzimidazole
CID 16999920
1-[3-(4-butan-2-ylphenoxy)propyl]-2-[(E)-2-(furan-2-yl)ethenyl]benzimidazole
CID 16999945
2-[(E)-2-(furan-2-yl)ethenyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole
CID 16999930
2-[(E)-2-(furan-2-yl)ethenyl]-1-undecylbenzimidazole
CID 16999879
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-propan-2-ylbenzimidazole
CID 16996543
2-[(E)-2-(furan-2-yl)ethenyl]-1-(3-methylbutyl)benzimidazole
CID 7574428
2-[(E)-2-(furan-2-yl)ethenyl]-1-(2-naphthalen-1-yloxyethyl)benzimidazole
CID 16999922
2-[(E)-2-(4-chlorophenyl)ethenyl]-1-[4-(3,5-dimethylphenoxy)butyl]benzimidazole
CID 16999834
2-[(E)-2-(furan-2-yl)ethenyl]-1-[(4-methylphenyl)methyl]benzimidazole
CID 6155001
1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2-methylbenzimidazole
CID 16995223
N-[1-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide
CID 16973574

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(E)-2-(furan-2-yl)ethenyl]benzimidazole?
The IUPAC name of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(E)-2-(furan-2-yl)ethenyl]benzimidazole (CID 16999939) is 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(E)-2-(furan-2-yl)ethenyl]benzimidazole.
What is the SMILES notation for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(E)-2-(furan-2-yl)ethenyl]benzimidazole?
The canonical SMILES for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(E)-2-(furan-2-yl)ethenyl]benzimidazole is Cc1cc(OCCCn2c(/C=C/c3ccco3)nc3ccccc32)cc(C)c1Cl.
What is the InChIKey of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(E)-2-(furan-2-yl)ethenyl]benzimidazole?
The InChIKey is MTRKCLIDAQUJNT-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H23ClN2O2/c1-17-15-20(16-18(2)24(17)25)29-14-6-12-27-22-9-4-3-8-21(22)26-23(27)11-10-19-7-5-13-28-19/h3-5,7-11,13,15-16H,6,12,14H2,1-2H3/b11-10+.
What are the key properties of 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(E)-2-(furan-2-yl)ethenyl]benzimidazole?
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(E)-2-(furan-2-yl)ethenyl]benzimidazole has a molecular weight of 406.91 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(E)-2-(furan-2-yl)ethenyl]benzimidazole is sourced from PubChem (CID 16999939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).