methyl 2-[2-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxyacetate

C30H31F3N2O3 — CID 134145354

IUPACmethyl 2-[2-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxyacetate
SMILESCOC(=O)COc1ccc2c(c1)nc(C(C)c1ccc(CC(C)C)cc1)n2Cc1ccccc1C(F)(F)F
InChIInChI=1S/C30H31F3N2O3/c1-19(2)15-21-9-11-22(12-10-21)20(3)29-34-26-16-24(38-18-28(36)37-4)13-14-27(26)35(29)17-23-7-5-6-8-25(23)30(31,32)33/h5-14,16,19-20H,15,17-18H2,1-4H3
InChIKeyUMPIPJNQFPGAIU-UHFFFAOYSA-N
MW524.58 g/mol
LogP7.01
Rot. Bonds9

About methyl 2-[2-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxyacetate

methyl 2-[2-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxyacetate (PubChem CID 134145354) has the molecular formula C30H31F3N2O3 and a molecular weight of 524.58 g/mol. Its IUPAC name is methyl 2-[2-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[2-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxyacetate
PubChem CID134145354
Molecular FormulaC30H31F3N2O3
Molecular Weight524.58 g/mol
Exact Mass524.23
IUPAC Namemethyl 2-[2-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxyacetate
SMILESCOC(=O)COc1ccc2c(c1)nc(C(C)c1ccc(CC(C)C)cc1)n2Cc1ccccc1C(F)(F)F
InChIInChI=1S/C30H31F3N2O3/c1-19(2)15-21-9-11-22(12-10-21)20(3)29-34-26-16-24(38-18-28(36)37-4)13-14-27(26)35(29)17-23-7-5-6-8-25(23)30(31,32)33/h5-14,16,19-20H,15,17-18H2,1-4H3
InChIKeyUMPIPJNQFPGAIU-UHFFFAOYSA-N
XLogP7.01
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxyacetate?
The IUPAC name of methyl 2-[2-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxyacetate (CID 134145354) is methyl 2-[2-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxyacetate.
What is the SMILES notation for methyl 2-[2-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxyacetate?
The canonical SMILES for methyl 2-[2-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxyacetate is COC(=O)COc1ccc2c(c1)nc(C(C)c1ccc(CC(C)C)cc1)n2Cc1ccccc1C(F)(F)F.
What is the InChIKey of methyl 2-[2-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxyacetate?
The InChIKey is UMPIPJNQFPGAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N2O3/c1-19(2)15-21-9-11-22(12-10-21)20(3)29-34-26-16-24(38-18-28(36)37-4)13-14-27(26)35(29)17-23-7-5-6-8-25(23)30(31,32)33/h5-14,16,19-20H,15,17-18H2,1-4H3.
What are the key properties of methyl 2-[2-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxyacetate?
methyl 2-[2-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxyacetate has a molecular weight of 524.58 g/mol, XLogP of 7.01, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-5-yl]oxyacetate is sourced from PubChem (CID 134145354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).