methyl 2-methyl-3-[2-(oxolan-2-yl)-5-(trifluoromethoxy)benzimidazol-1-yl]benzoate

C21H19F3N2O4 — CID 77184932

IUPACmethyl 2-methyl-3-[2-(oxolan-2-yl)-5-(trifluoromethoxy)benzimidazol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2c(C3CCCO3)nc3cc(OC(F)(F)F)ccc32)c1C
InChIInChI=1S/C21H19F3N2O4/c1-12-14(20(27)28-2)5-3-6-16(12)26-17-9-8-13(30-21(22,23)24)11-15(17)25-19(26)18-7-4-10-29-18/h3,5-6,8-9,11,18H,4,7,10H2,1-2H3
InChIKeyLTCBLPCNTUDCLQ-UHFFFAOYSA-N
MW420.39 g/mol
LogP4.87
Rot. Bonds4

About methyl 2-methyl-3-[2-(oxolan-2-yl)-5-(trifluoromethoxy)benzimidazol-1-yl]benzoate

methyl 2-methyl-3-[2-(oxolan-2-yl)-5-(trifluoromethoxy)benzimidazol-1-yl]benzoate (PubChem CID 77184932) has the molecular formula C21H19F3N2O4 and a molecular weight of 420.39 g/mol. Its IUPAC name is methyl 2-methyl-3-[2-(oxolan-2-yl)-5-(trifluoromethoxy)benzimidazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[2-(oxolan-2-yl)-5-(trifluoromethoxy)benzimidazol-1-yl]benzoate
PubChem CID77184932
Molecular FormulaC21H19F3N2O4
Molecular Weight420.39 g/mol
Exact Mass420.13
IUPAC Namemethyl 2-methyl-3-[2-(oxolan-2-yl)-5-(trifluoromethoxy)benzimidazol-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2c(C3CCCO3)nc3cc(OC(F)(F)F)ccc32)c1C
InChIInChI=1S/C21H19F3N2O4/c1-12-14(20(27)28-2)5-3-6-16(12)26-17-9-8-13(30-21(22,23)24)11-15(17)25-19(26)18-7-4-10-29-18/h3,5-6,8-9,11,18H,4,7,10H2,1-2H3
InChIKeyLTCBLPCNTUDCLQ-UHFFFAOYSA-N
XLogP4.87
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[2-(oxolan-2-yl)-5-(trifluoromethoxy)benzimidazol-1-yl]benzoate?
The IUPAC name of methyl 2-methyl-3-[2-(oxolan-2-yl)-5-(trifluoromethoxy)benzimidazol-1-yl]benzoate (CID 77184932) is methyl 2-methyl-3-[2-(oxolan-2-yl)-5-(trifluoromethoxy)benzimidazol-1-yl]benzoate.
What is the SMILES notation for methyl 2-methyl-3-[2-(oxolan-2-yl)-5-(trifluoromethoxy)benzimidazol-1-yl]benzoate?
The canonical SMILES for methyl 2-methyl-3-[2-(oxolan-2-yl)-5-(trifluoromethoxy)benzimidazol-1-yl]benzoate is COC(=O)c1cccc(-n2c(C3CCCO3)nc3cc(OC(F)(F)F)ccc32)c1C.
What is the InChIKey of methyl 2-methyl-3-[2-(oxolan-2-yl)-5-(trifluoromethoxy)benzimidazol-1-yl]benzoate?
The InChIKey is LTCBLPCNTUDCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O4/c1-12-14(20(27)28-2)5-3-6-16(12)26-17-9-8-13(30-21(22,23)24)11-15(17)25-19(26)18-7-4-10-29-18/h3,5-6,8-9,11,18H,4,7,10H2,1-2H3.
What are the key properties of methyl 2-methyl-3-[2-(oxolan-2-yl)-5-(trifluoromethoxy)benzimidazol-1-yl]benzoate?
methyl 2-methyl-3-[2-(oxolan-2-yl)-5-(trifluoromethoxy)benzimidazol-1-yl]benzoate has a molecular weight of 420.39 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[2-(oxolan-2-yl)-5-(trifluoromethoxy)benzimidazol-1-yl]benzoate is sourced from PubChem (CID 77184932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).