methyl (5Z)-5-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate

C21H19F3N2O3 — CID 135408399

IUPACmethyl (5Z)-5-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
SMILESCOC(=O)C1=C(O)/C(=C/c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)N=C1C
InChIInChI=1S/C21H19F3N2O3/c1-11-9-14(10-16-19(27)18(12(2)25-16)20(28)29-4)13(3)26(11)17-8-6-5-7-15(17)21(22,23)24/h5-10,27H,1-4H3/b16-10-
InChIKeyDJSJDCORSFJBEP-YBEGLDIGSA-N
MW404.39 g/mol
LogP4.91
Rot. Bonds3

About methyl (5Z)-5-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate

methyl (5Z)-5-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate (PubChem CID 135408399) has the molecular formula C21H19F3N2O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is methyl (5Z)-5-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (5Z)-5-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
PubChem CID135408399
Molecular FormulaC21H19F3N2O3
Molecular Weight404.39 g/mol
Exact Mass404.13
IUPAC Namemethyl (5Z)-5-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
SMILESCOC(=O)C1=C(O)/C(=C/c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)N=C1C
InChIInChI=1S/C21H19F3N2O3/c1-11-9-14(10-16-19(27)18(12(2)25-16)20(28)29-4)13(3)26(11)17-8-6-5-7-15(17)21(22,23)24/h5-10,27H,1-4H3/b16-10-
InChIKeyDJSJDCORSFJBEP-YBEGLDIGSA-N
XLogP4.91
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
CID 135467378
methyl (5E)-5-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
CID 135544687
methyl (4Z)-1-benzyl-4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126017845
ethyl 4-hydroxy-5-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methylpyrrole-3-carboxylate
CID 135497771
methyl (4Z)-4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-1-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 1003637
ethyl (5E)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
CID 135641280
4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4098894
methyl (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
CID 135589368
ethyl 4-[[2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 3729317
2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;hydrochloride
CID 67252138
methyl (4Z)-1-ethyl-4-[[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 6183755
N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-(4-phenoxyphenyl)oxamide
CID 94837077

Frequently Asked Questions

What is the IUPAC name of methyl (5Z)-5-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate?
The IUPAC name of methyl (5Z)-5-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate (CID 135408399) is methyl (5Z)-5-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate.
What is the SMILES notation for methyl (5Z)-5-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate?
The canonical SMILES for methyl (5Z)-5-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate is COC(=O)C1=C(O)/C(=C/c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)N=C1C.
What is the InChIKey of methyl (5Z)-5-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate?
The InChIKey is DJSJDCORSFJBEP-YBEGLDIGSA-N. The full InChI is InChI=1S/C21H19F3N2O3/c1-11-9-14(10-16-19(27)18(12(2)25-16)20(28)29-4)13(3)26(11)17-8-6-5-7-15(17)21(22,23)24/h5-10,27H,1-4H3/b16-10-.
What are the key properties of methyl (5Z)-5-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate?
methyl (5Z)-5-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate has a molecular weight of 404.39 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z)-5-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate is sourced from PubChem (CID 135408399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).