4-O-methyl 2-O-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C18H16F3NO5 — CID 46791254

IUPAC4-O-methyl 2-O-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C18H16F3NO5/c1-9-14(16(24)26-3)10(2)22-15(9)17(25)27-8-13(23)11-5-4-6-12(7-11)18(19,20)21/h4-7,22H,8H2,1-3H3
InChIKeyVHNKKSMTIQNFOH-UHFFFAOYSA-N
MW383.32 g/mol
LogP3.48
Rot. Bonds5

About 4-O-methyl 2-O-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

4-O-methyl 2-O-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 46791254) has the molecular formula C18H16F3NO5 and a molecular weight of 383.32 g/mol. Its IUPAC name is 4-O-methyl 2-O-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-methyl 2-O-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID46791254
Molecular FormulaC18H16F3NO5
Molecular Weight383.32 g/mol
Exact Mass383.10
IUPAC Name4-O-methyl 2-O-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C18H16F3NO5/c1-9-14(16(24)26-3)10(2)22-15(9)17(25)27-8-13(23)11-5-4-6-12(7-11)18(19,20)21/h4-7,22H,8H2,1-3H3
InChIKeyVHNKKSMTIQNFOH-UHFFFAOYSA-N
XLogP3.48
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-O-methyl 2-O-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

4-O-methyl 2-O-[2-(4-methylsulfanylphenyl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 46791287
2-O-[2-(4-acetamidophenyl)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 30115283
methyl 2,4-dimethyl-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 34369018
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 3965186
2-O-(cyanomethyl) 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2660216
methyl 5-[2-(1,3-benzodioxole-5-carbonyloxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9115461
ethyl 4-[2-[2-[(3-methoxybenzoyl)amino]acetyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 41448128
2-O-[2-(benzylamino)-2-oxoethyl] 4-O-methyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 17415051
methyl 5-[2-[3-(2,3-dihydroindol-1-ylsulfonyl)benzoyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 30025575
ethyl 3,5-dimethyl-4-[2-[4-methyl-2,5-dioxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetyl]-1H-pyrrole-2-carboxylate
CID 46484691
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 7434203
2-methylprop-2-enyl 3-(trifluoromethyl)benzoate
CID 78789073

Frequently Asked Questions

What is the IUPAC name of 4-O-methyl 2-O-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-methyl 2-O-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 46791254) is 4-O-methyl 2-O-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-methyl 2-O-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-methyl 2-O-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2cccc(C(F)(F)F)c2)c1C.
What is the InChIKey of 4-O-methyl 2-O-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is VHNKKSMTIQNFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO5/c1-9-14(16(24)26-3)10(2)22-15(9)17(25)27-8-13(23)11-5-4-6-12(7-11)18(19,20)21/h4-7,22H,8H2,1-3H3.
What are the key properties of 4-O-methyl 2-O-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
4-O-methyl 2-O-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 383.32 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-methyl 2-O-[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 46791254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).