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

C24H22F3NO3 — CID 94833367

IUPACmethyl (4Z)-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(C(C)C)cc2)C(=O)/C1=C\c1ccccc1C(F)(F)F
InChIInChI=1S/C24H22F3NO3/c1-14(2)16-9-11-18(12-10-16)28-15(3)21(23(30)31-4)19(22(28)29)13-17-7-5-6-8-20(17)24(25,26)27/h5-14H,1-4H3/b19-13-
InChIKeyIGQVHVVNBJRRSJ-UYRXBGFRSA-N
MW429.44 g/mol
LogP5.71
Rot. Bonds4

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

methyl (4Z)-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrrole-3-carboxylate (PubChem CID 94833367) has the molecular formula C24H22F3NO3 and a molecular weight of 429.44 g/mol. Its IUPAC name is methyl (4Z)-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrrole-3-carboxylate
PubChem CID94833367
Molecular FormulaC24H22F3NO3
Molecular Weight429.44 g/mol
Exact Mass429.16
IUPAC Namemethyl (4Z)-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(C(C)C)cc2)C(=O)/C1=C\c1ccccc1C(F)(F)F
InChIInChI=1S/C24H22F3NO3/c1-14(2)16-9-11-18(12-10-16)28-15(3)21(23(30)31-4)19(22(28)29)13-17-7-5-6-8-20(17)24(25,26)27/h5-14H,1-4H3/b19-13-
InChIKeyIGQVHVVNBJRRSJ-UYRXBGFRSA-N
XLogP5.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.44
LogP ≤ 55.71
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 2-methyl-1-(4-methylphenyl)-5-oxo-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrrole-3-carboxylate
CID 4603071
methyl (4Z)-1-(4-chlorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate
CID 126008556
methyl (4Z)-4-[(2-fluorophenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 39358441
methyl (4Z)-4-[(2-chlorophenyl)methylidene]-2-methyl-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 126031273
methyl (4Z)-1-(2-fluorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate
CID 126005877
methyl (4Z)-4-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate
CID 126025729
methyl (4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 126390223
methyl (4Z)-4-[(2-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate
CID 126006356
methyl (4Z)-2-methyl-5-oxo-4-[[4-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethoxy]phenyl]methylidene]-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate
CID 126006019
methyl (4Z)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 126387687
2-[(4Z)-1-(2-fluorophenyl)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carbonyl]oxyethyl (4Z)-4-(furan-2-ylmethylidene)-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)pyrrole-3-carboxylate
CID 138617611
methyl (4Z)-1-(3,4-dichlorophenyl)-4-[(2-ethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 6180813

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrrole-3-carboxylate (CID 94833367) is methyl (4Z)-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccc(C(C)C)cc2)C(=O)/C1=C\c1ccccc1C(F)(F)F.
What is the InChIKey of methyl (4Z)-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrrole-3-carboxylate?
The InChIKey is IGQVHVVNBJRRSJ-UYRXBGFRSA-N. The full InChI is InChI=1S/C24H22F3NO3/c1-14(2)16-9-11-18(12-10-16)28-15(3)21(23(30)31-4)19(22(28)29)13-17-7-5-6-8-20(17)24(25,26)27/h5-14H,1-4H3/b19-13-.
What are the key properties of methyl (4Z)-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrrole-3-carboxylate?
methyl (4Z)-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrrole-3-carboxylate has a molecular weight of 429.44 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-2-methyl-5-oxo-1-(4-propan-2-ylphenyl)-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrrole-3-carboxylate is sourced from PubChem (CID 94833367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).