1-[3-(4-butan-2-ylphenoxy)propyl]-2-[(E)-2-(furan-2-yl)ethenyl]benzimidazole

C26H28N2O2 — CID 16999945

IUPAC1-[3-(4-butan-2-ylphenoxy)propyl]-2-[(E)-2-(furan-2-yl)ethenyl]benzimidazole
SMILESCCC(C)c1ccc(OCCCn2c(/C=C/c3ccco3)nc3ccccc32)cc1
InChIInChI=1S/C26H28N2O2/c1-3-20(2)21-11-13-23(14-12-21)30-19-7-17-28-25-10-5-4-9-24(25)27-26(28)16-15-22-8-6-18-29-22/h4-6,8-16,18,20H,3,7,17,19H2,1-2H3/b16-15+
InChIKeyZQDCUYHRLTYYQD-FOCLMDBBSA-N
MW400.52 g/mol
LogP6.78
Rot. Bonds9

About 1-[3-(4-butan-2-ylphenoxy)propyl]-2-[(E)-2-(furan-2-yl)ethenyl]benzimidazole

1-[3-(4-butan-2-ylphenoxy)propyl]-2-[(E)-2-(furan-2-yl)ethenyl]benzimidazole (PubChem CID 16999945) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-[3-(4-butan-2-ylphenoxy)propyl]-2-[(E)-2-(furan-2-yl)ethenyl]benzimidazole.

Molecular Properties

Compound Name1-[3-(4-butan-2-ylphenoxy)propyl]-2-[(E)-2-(furan-2-yl)ethenyl]benzimidazole
PubChem CID16999945
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name1-[3-(4-butan-2-ylphenoxy)propyl]-2-[(E)-2-(furan-2-yl)ethenyl]benzimidazole
SMILESCCC(C)c1ccc(OCCCn2c(/C=C/c3ccco3)nc3ccccc32)cc1
InChIInChI=1S/C26H28N2O2/c1-3-20(2)21-11-13-23(14-12-21)30-19-7-17-28-25-10-5-4-9-24(25)27-26(28)16-15-22-8-6-18-29-22/h4-6,8-16,18,20H,3,7,17,19H2,1-2H3/b16-15+
InChIKeyZQDCUYHRLTYYQD-FOCLMDBBSA-N
XLogP6.78
TPSA40.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 56.78
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-[(E)-2-(furan-2-yl)ethenyl]-1-[2-(4-methoxyphenoxy)ethyl]benzimidazole
CID 16999920
2-[(E)-2-(furan-2-yl)ethenyl]-1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazole
CID 16999930
1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[(E)-2-(furan-2-yl)ethenyl]benzimidazole
CID 16999939
1-[2-(4-chlorophenoxy)ethyl]-2-[2-(furan-2-yl)ethenyl]benzimidazole
CID 3723983
2-[(E)-2-(furan-2-yl)ethenyl]-1-undecylbenzimidazole
CID 16999879
2-[(E)-2-(furan-2-yl)ethenyl]-1-(3-methylbutyl)benzimidazole
CID 7574428
2-(4-bromophenyl)-1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazole
CID 17001214
1-[3-(4-butan-2-ylphenoxy)propyl]-2-[1-(6-methoxynaphthalen-2-yl)ethyl]benzimidazole
CID 16996355
1-[4-(4-butan-2-ylphenoxy)butyl]-2-(4-methylphenyl)benzimidazole
CID 17000955
2-[(E)-2-(furan-2-yl)ethenyl]-1-(2-naphthalen-1-yloxyethyl)benzimidazole
CID 16999922
1-[4-(4-butan-2-ylphenoxy)butyl]-2-(methoxymethyl)benzimidazole
CID 16996938
2-[(E)-2-(4-methoxyphenyl)ethenyl]-1-(3-phenoxypropyl)benzimidazole
CID 16999687

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-butan-2-ylphenoxy)propyl]-2-[(E)-2-(furan-2-yl)ethenyl]benzimidazole?
The IUPAC name of 1-[3-(4-butan-2-ylphenoxy)propyl]-2-[(E)-2-(furan-2-yl)ethenyl]benzimidazole (CID 16999945) is 1-[3-(4-butan-2-ylphenoxy)propyl]-2-[(E)-2-(furan-2-yl)ethenyl]benzimidazole.
What is the SMILES notation for 1-[3-(4-butan-2-ylphenoxy)propyl]-2-[(E)-2-(furan-2-yl)ethenyl]benzimidazole?
The canonical SMILES for 1-[3-(4-butan-2-ylphenoxy)propyl]-2-[(E)-2-(furan-2-yl)ethenyl]benzimidazole is CCC(C)c1ccc(OCCCn2c(/C=C/c3ccco3)nc3ccccc32)cc1.
What is the InChIKey of 1-[3-(4-butan-2-ylphenoxy)propyl]-2-[(E)-2-(furan-2-yl)ethenyl]benzimidazole?
The InChIKey is ZQDCUYHRLTYYQD-FOCLMDBBSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-3-20(2)21-11-13-23(14-12-21)30-19-7-17-28-25-10-5-4-9-24(25)27-26(28)16-15-22-8-6-18-29-22/h4-6,8-16,18,20H,3,7,17,19H2,1-2H3/b16-15+.
What are the key properties of 1-[3-(4-butan-2-ylphenoxy)propyl]-2-[(E)-2-(furan-2-yl)ethenyl]benzimidazole?
1-[3-(4-butan-2-ylphenoxy)propyl]-2-[(E)-2-(furan-2-yl)ethenyl]benzimidazole has a molecular weight of 400.52 g/mol, XLogP of 6.78, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-butan-2-ylphenoxy)propyl]-2-[(E)-2-(furan-2-yl)ethenyl]benzimidazole is sourced from PubChem (CID 16999945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).