2,2,2-trifluoroethyl 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxylate

C20H19F3N2O5 — CID 138734155

IUPAC2,2,2-trifluoroethyl 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxylate
SMILESCCOc1cc(Cn2c(=O)[nH]c3cc(C(=O)OCC(F)(F)F)ccc32)ccc1OC
InChIInChI=1S/C20H19F3N2O5/c1-3-29-17-8-12(4-7-16(17)28-2)10-25-15-6-5-13(9-14(15)24-19(25)27)18(26)30-11-20(21,22)23/h4-9H,3,10-11H2,1-2H3,(H,24,27)
InChIKeyCBOJRNLTGHVHMI-UHFFFAOYSA-N
MW424.38 g/mol
LogP3.50
Rot. Bonds7

About 2,2,2-trifluoroethyl 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxylate

2,2,2-trifluoroethyl 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxylate (PubChem CID 138734155) has the molecular formula C20H19F3N2O5 and a molecular weight of 424.38 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxylate
PubChem CID138734155
Molecular FormulaC20H19F3N2O5
Molecular Weight424.38 g/mol
Exact Mass424.12
IUPAC Name2,2,2-trifluoroethyl 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxylate
SMILESCCOc1cc(Cn2c(=O)[nH]c3cc(C(=O)OCC(F)(F)F)ccc32)ccc1OC
InChIInChI=1S/C20H19F3N2O5/c1-3-29-17-8-12(4-7-16(17)28-2)10-25-15-6-5-13(9-14(15)24-19(25)27)18(26)30-11-20(21,22)23/h4-9H,3,10-11H2,1-2H3,(H,24,27)
InChIKeyCBOJRNLTGHVHMI-UHFFFAOYSA-N
XLogP3.50
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,2,2-trifluoroethyl 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxylate with MolForge

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Related Compounds

3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-ethoxy-3-methoxybenzoate
CID 16516114
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-ethyl-5-(trifluoromethyl)benzimidazol-2-one
CID 138735576
3-[(3-ethoxy-4-methoxyphenyl)methyl]-6-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-one
CID 138737245
3-cyclopropyl-1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-one
CID 142292038
3-benzyl-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 2545714
3-cyclopropyl-1-[(3-ethoxy-4-methoxyphenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-one;methylsulfonylmethane
CID 142292037
3-[(3-hydroxyphenyl)methyl]-6-methoxy-1H-benzimidazol-2-one
CID 117207490
6-methoxy-3-[(3,4,5-trimethoxyphenyl)methyl]-1H-benzimidazol-2-one
CID 18467672
2,2,2-trifluoroethyl 3-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]benzoate
CID 67263354
1-[1-[(3,5-diethoxy-4-ethoxycarbonylphenyl)methyl]piperidin-4-yl]-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 25069992
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-ethoxy-4-methoxybenzoate
CID 7903710
1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
CID 126457801

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxylate (CID 138734155) is 2,2,2-trifluoroethyl 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxylate is CCOc1cc(Cn2c(=O)[nH]c3cc(C(=O)OCC(F)(F)F)ccc32)ccc1OC.
What is the InChIKey of 2,2,2-trifluoroethyl 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxylate?
The InChIKey is CBOJRNLTGHVHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O5/c1-3-29-17-8-12(4-7-16(17)28-2)10-25-15-6-5-13(9-14(15)24-19(25)27)18(26)30-11-20(21,22)23/h4-9H,3,10-11H2,1-2H3,(H,24,27).
What are the key properties of 2,2,2-trifluoroethyl 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxylate?
2,2,2-trifluoroethyl 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxylate has a molecular weight of 424.38 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 1-[(3-ethoxy-4-methoxyphenyl)methyl]-2-oxo-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 138734155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).