1-(4-methoxyphenyl)-2-methyl-5-[(E)-1-[3-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzimidazole

C25H21F3N2O — CID 166447033

IUPAC1-(4-methoxyphenyl)-2-methyl-5-[(E)-1-[3-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzimidazole
SMILESCOc1ccc(-n2c(C)nc3cc(/C(C)=C/c4cccc(C(F)(F)F)c4)ccc32)cc1
InChIInChI=1S/C25H21F3N2O/c1-16(13-18-5-4-6-20(14-18)25(26,27)28)19-7-12-24-23(15-19)29-17(2)30(24)21-8-10-22(31-3)11-9-21/h4-15H,1-3H3/b16-13+
InChIKeyPVPDXWLCOHTVOX-DTQAZKPQSA-N
MW422.45 g/mol
LogP6.92
Rot. Bonds4

About 1-(4-methoxyphenyl)-2-methyl-5-[(E)-1-[3-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzimidazole

1-(4-methoxyphenyl)-2-methyl-5-[(E)-1-[3-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzimidazole (PubChem CID 166447033) has the molecular formula C25H21F3N2O and a molecular weight of 422.45 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-methyl-5-[(E)-1-[3-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzimidazole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-methyl-5-[(E)-1-[3-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzimidazole
PubChem CID166447033
Molecular FormulaC25H21F3N2O
Molecular Weight422.45 g/mol
Exact Mass422.16
IUPAC Name1-(4-methoxyphenyl)-2-methyl-5-[(E)-1-[3-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzimidazole
SMILESCOc1ccc(-n2c(C)nc3cc(/C(C)=C/c4cccc(C(F)(F)F)c4)ccc32)cc1
InChIInChI=1S/C25H21F3N2O/c1-16(13-18-5-4-6-20(14-18)25(26,27)28)19-7-12-24-23(15-19)29-17(2)30(24)21-8-10-22(31-3)11-9-21/h4-15H,1-3H3/b16-13+
InChIKeyPVPDXWLCOHTVOX-DTQAZKPQSA-N
XLogP6.92
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.45
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Etodesnitazene
CID 149797386
Metodesnitazene
CID 26412
1-(4-methoxybenzyl)-2-(4-methoxyphenyl)-1H-benzo(d)imidazole
CID 746182
5-methoxy-6-methyl-1-phenyl-1H-1,3-benzodiazole
CID 5328528
5-(4-methoxyphenyl)-1-phenyl-1H-1,3-benzodiazole
CID 5329338
4-(2-phenyl-1H-benzo[d]imidazol-1-yl)phenol
CID 44405888
1-(4-Methoxy-3-Methylbenzyl)-5,6,7,8-Tetrahydro-1h-Naphtho[2,3-D]imidazole
CID 73442217
1,6-Bis(4-propan-2-yloxyphenyl)benzimidazole
CID 134179585
5-Methyl-1,6-bis(4-propan-2-yloxyphenyl)benzimidazole
CID 134179631
3-[5-(2-Fluoro-6-trifluoromethoxyphenyl)-1H-benzimidazol-2-yl]-1-oxa-2-aza-spiro[4.5]dec-2-ene
CID 135883310
1-Ethyl-2-(4-methoxy-benzyl)-1H-benzoimidazole
CID 962281
1-((2-Methoxyphenyl)methyl)-2-methyl-1H-benzimidazole
CID 940002

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-methyl-5-[(E)-1-[3-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzimidazole?
The IUPAC name of 1-(4-methoxyphenyl)-2-methyl-5-[(E)-1-[3-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzimidazole (CID 166447033) is 1-(4-methoxyphenyl)-2-methyl-5-[(E)-1-[3-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzimidazole.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-methyl-5-[(E)-1-[3-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzimidazole?
The canonical SMILES for 1-(4-methoxyphenyl)-2-methyl-5-[(E)-1-[3-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzimidazole is COc1ccc(-n2c(C)nc3cc(/C(C)=C/c4cccc(C(F)(F)F)c4)ccc32)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-methyl-5-[(E)-1-[3-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzimidazole?
The InChIKey is PVPDXWLCOHTVOX-DTQAZKPQSA-N. The full InChI is InChI=1S/C25H21F3N2O/c1-16(13-18-5-4-6-20(14-18)25(26,27)28)19-7-12-24-23(15-19)29-17(2)30(24)21-8-10-22(31-3)11-9-21/h4-15H,1-3H3/b16-13+.
What are the key properties of 1-(4-methoxyphenyl)-2-methyl-5-[(E)-1-[3-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzimidazole?
1-(4-methoxyphenyl)-2-methyl-5-[(E)-1-[3-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzimidazole has a molecular weight of 422.45 g/mol, XLogP of 6.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-methyl-5-[(E)-1-[3-(trifluoromethyl)phenyl]prop-1-en-2-yl]benzimidazole is sourced from PubChem (CID 166447033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).