methyl (5E)-5-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate

C21H21ClN2O4 — CID 135544687

IUPACmethyl (5E)-5-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
SMILESCOC(=O)C1=C(O)/C(=C\c2cc(C)n(-c3ccc(OC)c(Cl)c3)c2C)N=C1C
InChIInChI=1S/C21H21ClN2O4/c1-11-8-14(9-17-20(25)19(12(2)23-17)21(26)28-5)13(3)24(11)15-6-7-18(27-4)16(22)10-15/h6-10,25H,1-5H3/b17-9+
InChIKeyMPIJMGJLOZKUNQ-RQZCQDPDSA-N
MW400.86 g/mol
LogP4.56
Rot. Bonds4

About methyl (5E)-5-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate

methyl (5E)-5-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate (PubChem CID 135544687) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is methyl (5E)-5-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (5E)-5-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
PubChem CID135544687
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Namemethyl (5E)-5-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
SMILESCOC(=O)C1=C(O)/C(=C\c2cc(C)n(-c3ccc(OC)c(Cl)c3)c2C)N=C1C
InChIInChI=1S/C21H21ClN2O4/c1-11-8-14(9-17-20(25)19(12(2)23-17)21(26)28-5)13(3)24(11)15-6-7-18(27-4)16(22)10-15/h6-10,25H,1-5H3/b17-9+
InChIKeyMPIJMGJLOZKUNQ-RQZCQDPDSA-N
XLogP4.56
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
ethyl 4-hydroxy-5-[[1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methylpyrrole-3-carboxylate
CID 135497771
methyl (4Z)-4-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3,4-dimethylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126065727
methyl (5Z)-5-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
CID 135408399
ethyl (5E)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
CID 135641280
methyl (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126068018
methyl (5E)-5-[(5-bromo-2-methoxyphenyl)methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate
CID 135589368
methyl (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126067812
ethyl (4Z)-4-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(3,4-dimethylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126080144
ethyl (4Z)-4-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
CID 126062357
methyl (5Z)-1-(4-bromophenyl)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-methyl-4-oxopyrrole-3-carboxylate
CID 126006683
ethyl (2Z,5S)-2-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126069252

Frequently Asked Questions

What is the IUPAC name of methyl (5E)-5-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate?
The IUPAC name of methyl (5E)-5-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate (CID 135544687) is methyl (5E)-5-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate.
What is the SMILES notation for methyl (5E)-5-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate?
The canonical SMILES for methyl (5E)-5-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate is COC(=O)C1=C(O)/C(=C\c2cc(C)n(-c3ccc(OC)c(Cl)c3)c2C)N=C1C.
What is the InChIKey of methyl (5E)-5-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate?
The InChIKey is MPIJMGJLOZKUNQ-RQZCQDPDSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-11-8-14(9-17-20(25)19(12(2)23-17)21(26)28-5)13(3)24(11)15-6-7-18(27-4)16(22)10-15/h6-10,25H,1-5H3/b17-9+.
What are the key properties of methyl (5E)-5-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate?
methyl (5E)-5-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate has a molecular weight of 400.86 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-5-[[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-hydroxy-2-methylpyrrole-3-carboxylate is sourced from PubChem (CID 135544687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).