ethyl (5E)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate

C22H24N2O3 — CID 135641280

IUPACethyl (5E)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2cc(C)n(-c3cccc(C)c3)c2C)N=C1C
InChIInChI=1S/C22H24N2O3/c1-6-27-22(26)20-15(4)23-19(21(20)25)12-17-11-14(3)24(16(17)5)18-9-7-8-13(2)10-18/h7-12,25H,6H2,1-5H3/b19-12+
InChIKeyNKATYNYBDFADGM-XDHOZWIPSA-N
MW364.45 g/mol
LogP4.59
Rot. Bonds4

About ethyl (5E)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate

ethyl (5E)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate (PubChem CID 135641280) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is ethyl (5E)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (5E)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
PubChem CID135641280
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Nameethyl (5E)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)/C(=C\c2cc(C)n(-c3cccc(C)c3)c2C)N=C1C
InChIInChI=1S/C22H24N2O3/c1-6-27-22(26)20-15(4)23-19(21(20)25)12-17-11-14(3)24(16(17)5)18-9-7-8-13(2)10-18/h7-12,25H,6H2,1-5H3/b19-12+
InChIKeyNKATYNYBDFADGM-XDHOZWIPSA-N
XLogP4.59
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.59
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

ethyl 4-hydroxy-5-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methylpyrrole-3-carboxylate
CID 135497771
methyl 5-[[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
CID 135467378
ethyl 5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-2-(4-ethylphenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135507147
methyl (5E)-5-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
CID 135544687
methyl (5Z)-5-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
CID 135408399
ethyl 5-[(4-chlorophenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
CID 135516968
methyl 4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1-ethyl-2-methyl-5-oxopyrrole-3-carboxylate
CID 4014473
ethyl (2Z,5R)-2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126069371
ethyl 3-[3-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 3835548
ethyl 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-(4-ethylphenyl)imino-4-hydroxythiophene-3-carboxylate
CID 135464812
ethyl (4Z)-4-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
CID 126026954
methyl (4Z)-4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126065360

Frequently Asked Questions

What is the IUPAC name of ethyl (5E)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate?
The IUPAC name of ethyl (5E)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate (CID 135641280) is ethyl (5E)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl (5E)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate?
The canonical SMILES for ethyl (5E)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate is CCOC(=O)C1=C(O)/C(=C\c2cc(C)n(-c3cccc(C)c3)c2C)N=C1C.
What is the InChIKey of ethyl (5E)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate?
The InChIKey is NKATYNYBDFADGM-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-6-27-22(26)20-15(4)23-19(21(20)25)12-17-11-14(3)24(16(17)5)18-9-7-8-13(2)10-18/h7-12,25H,6H2,1-5H3/b19-12+.
What are the key properties of ethyl (5E)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate?
ethyl (5E)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate has a molecular weight of 364.45 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate is sourced from PubChem (CID 135641280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).