2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-prop-2-enoxy-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole

C30H31F3N2O — CID 134141312

IUPAC2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-prop-2-enoxy-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole
SMILESC=CCOc1ccc2c(c1)nc(C(C)c1ccc(CC(C)C)cc1)n2Cc1ccccc1C(F)(F)F
InChIInChI=1S/C30H31F3N2O/c1-5-16-36-25-14-15-28-27(18-25)34-29(21(4)23-12-10-22(11-13-23)17-20(2)3)35(28)19-24-8-6-7-9-26(24)30(31,32)33/h5-15,18,20-21H,1,16-17,19H2,2-4H3
InChIKeyKHBCORYYYNXHEB-UHFFFAOYSA-N
MW492.59 g/mol
LogP8.02
Rot. Bonds9

About 2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-prop-2-enoxy-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole

2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-prop-2-enoxy-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole (PubChem CID 134141312) has the molecular formula C30H31F3N2O and a molecular weight of 492.59 g/mol. Its IUPAC name is 2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-prop-2-enoxy-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole.

Molecular Properties

Compound Name2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-prop-2-enoxy-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole
PubChem CID134141312
Molecular FormulaC30H31F3N2O
Molecular Weight492.59 g/mol
Exact Mass492.24
IUPAC Name2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-prop-2-enoxy-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole
SMILESC=CCOc1ccc2c(c1)nc(C(C)c1ccc(CC(C)C)cc1)n2Cc1ccccc1C(F)(F)F
InChIInChI=1S/C30H31F3N2O/c1-5-16-36-25-14-15-28-27(18-25)34-29(21(4)23-12-10-22(11-13-23)17-20(2)3)35(28)19-24-8-6-7-9-26(24)30(31,32)33/h5-15,18,20-21H,1,16-17,19H2,2-4H3
InChIKeyKHBCORYYYNXHEB-UHFFFAOYSA-N
XLogP8.02
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.59
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-prop-2-enoxy-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-prop-2-enoxy-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole?
The IUPAC name of 2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-prop-2-enoxy-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole (CID 134141312) is 2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-prop-2-enoxy-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole.
What is the SMILES notation for 2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-prop-2-enoxy-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole?
The canonical SMILES for 2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-prop-2-enoxy-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole is C=CCOc1ccc2c(c1)nc(C(C)c1ccc(CC(C)C)cc1)n2Cc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-prop-2-enoxy-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole?
The InChIKey is KHBCORYYYNXHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N2O/c1-5-16-36-25-14-15-28-27(18-25)34-29(21(4)23-12-10-22(11-13-23)17-20(2)3)35(28)19-24-8-6-7-9-26(24)30(31,32)33/h5-15,18,20-21H,1,16-17,19H2,2-4H3.
What are the key properties of 2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-prop-2-enoxy-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole?
2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-prop-2-enoxy-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole has a molecular weight of 492.59 g/mol, XLogP of 8.02, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2-methylpropyl)phenyl]ethyl]-5-prop-2-enoxy-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazole is sourced from PubChem (CID 134141312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).