methyl 2-methyl-1-(4-methylphenyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrrole-3-carboxylate

C22H18F3NO3 — CID 4603071

IUPACmethyl 2-methyl-1-(4-methylphenyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)C1=Cc1ccccc1C(F)(F)F
InChIInChI=1S/C22H18F3NO3/c1-13-8-10-16(11-9-13)26-14(2)19(21(28)29-3)17(20(26)27)12-15-6-4-5-7-18(15)22(23,24)25/h4-12H,1-3H3
InChIKeyZOFUOQKSFLGELE-UHFFFAOYSA-N
MW401.38 g/mol
LogP4.89
Rot. Bonds3

About methyl 2-methyl-1-(4-methylphenyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrrole-3-carboxylate

methyl 2-methyl-1-(4-methylphenyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrrole-3-carboxylate (PubChem CID 4603071) has the molecular formula C22H18F3NO3 and a molecular weight of 401.38 g/mol. Its IUPAC name is methyl 2-methyl-1-(4-methylphenyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-1-(4-methylphenyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrrole-3-carboxylate
PubChem CID4603071
Molecular FormulaC22H18F3NO3
Molecular Weight401.38 g/mol
Exact Mass401.12
IUPAC Namemethyl 2-methyl-1-(4-methylphenyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)C1=Cc1ccccc1C(F)(F)F
InChIInChI=1S/C22H18F3NO3/c1-13-8-10-16(11-9-13)26-14(2)19(21(28)29-3)17(20(26)27)12-15-6-4-5-7-18(15)22(23,24)25/h4-12H,1-3H3
InChIKeyZOFUOQKSFLGELE-UHFFFAOYSA-N
XLogP4.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (4Z)-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrrole-3-carboxylate
CID 94833367
methyl (4Z)-4-[(2-fluorophenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 39358441
methyl (4Z)-2-methyl-1-(4-methylphenyl)-5-oxo-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 21373329
methyl (4Z)-4-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate
CID 126065879
methyl (4Z)-4-[(2-chlorophenyl)methylidene]-2-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 126031273
methyl (4Z)-4-[(2-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate
CID 126006356
methyl (4Z)-4-[[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate
CID 126016934
methyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 126390223
methyl (4Z)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 126387687
methyl (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-methyl-1-(4-methylphenyl)-5-oxopyrrole-3-carboxylate
CID 5348728
methyl (4Z)-4-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate
CID 126058429
methyl (4Z)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1-(4-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126063550

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-1-(4-methylphenyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrrole-3-carboxylate?
The IUPAC name of methyl 2-methyl-1-(4-methylphenyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrrole-3-carboxylate (CID 4603071) is methyl 2-methyl-1-(4-methylphenyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-1-(4-methylphenyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrrole-3-carboxylate?
The canonical SMILES for methyl 2-methyl-1-(4-methylphenyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)C1=Cc1ccccc1C(F)(F)F.
What is the InChIKey of methyl 2-methyl-1-(4-methylphenyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrrole-3-carboxylate?
The InChIKey is ZOFUOQKSFLGELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO3/c1-13-8-10-16(11-9-13)26-14(2)19(21(28)29-3)17(20(26)27)12-15-6-4-5-7-18(15)22(23,24)25/h4-12H,1-3H3.
What are the key properties of methyl 2-methyl-1-(4-methylphenyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrrole-3-carboxylate?
methyl 2-methyl-1-(4-methylphenyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrrole-3-carboxylate has a molecular weight of 401.38 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-1-(4-methylphenyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrrole-3-carboxylate is sourced from PubChem (CID 4603071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).