methyl (4Z)-1-(3,4-dichlorophenyl)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate

C20H15Cl2NO4 — CID 126002629

IUPACmethyl (4Z)-1-(3,4-dichlorophenyl)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C\c1ccc(O)cc1
InChIInChI=1S/C20H15Cl2NO4/c1-11-18(20(26)27-2)15(9-12-3-6-14(24)7-4-12)19(25)23(11)13-5-8-16(21)17(22)10-13/h3-10,24H,1-2H3/b15-9-
InChIKeyCMVLRHRTKXYZBR-DHDCSXOGSA-N
MW404.25 g/mol
LogP4.58
Rot. Bonds3

About methyl (4Z)-1-(3,4-dichlorophenyl)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate

methyl (4Z)-1-(3,4-dichlorophenyl)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126002629) has the molecular formula C20H15Cl2NO4 and a molecular weight of 404.25 g/mol. Its IUPAC name is methyl (4Z)-1-(3,4-dichlorophenyl)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-1-(3,4-dichlorophenyl)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID126002629
Molecular FormulaC20H15Cl2NO4
Molecular Weight404.25 g/mol
Exact Mass403.04
IUPAC Namemethyl (4Z)-1-(3,4-dichlorophenyl)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C\c1ccc(O)cc1
InChIInChI=1S/C20H15Cl2NO4/c1-11-18(20(26)27-2)15(9-12-3-6-14(24)7-4-12)19(25)23(11)13-5-8-16(21)17(22)10-13/h3-10,24H,1-2H3/b15-9-
InChIKeyCMVLRHRTKXYZBR-DHDCSXOGSA-N
XLogP4.58
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.25
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[(Z)-[1-(3,4-dichlorophenyl)-4-methoxycarbonyl-5-methyl-2-oxopyrrol-3-ylidene]methyl]benzoic acid
CID 94847015
methyl (4Z)-1-(3,5-dichlorophenyl)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126024864
methyl (4Z)-1-(3,5-dichlorophenyl)-4-[(3,4-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126022321
methyl 1-(3-chloro-4-methoxyphenyl)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 3612535
methyl (4E)-1-(3-chloro-4-methoxyphenyl)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 988528
methyl (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126061710
methyl (4Z)-1-(3,4-dichlorophenyl)-4-[(2-ethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 6180813
methyl (4Z)-1-(4-chlorophenyl)-2-methyl-5-oxo-4-[(4-propan-2-ylphenyl)methylidene]pyrrole-3-carboxylate
CID 126008556
methyl (4Z)-1-(3,5-dichlorophenyl)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126066673
methyl (4Z)-4-[(3-bromophenyl)methylidene]-1-(3-chloro-4-methylphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126024282
methyl (4Z)-1-(3,5-dichlorophenyl)-2-methyl-4-[(4-methylsulfanylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 126030395
methyl (4Z)-1-(3-bromophenyl)-4-[(4-bromophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 94863403

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-1-(3,4-dichlorophenyl)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-1-(3,4-dichlorophenyl)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 126002629) is methyl (4Z)-1-(3,4-dichlorophenyl)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-1-(3,4-dichlorophenyl)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-1-(3,4-dichlorophenyl)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C\c1ccc(O)cc1.
What is the InChIKey of methyl (4Z)-1-(3,4-dichlorophenyl)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is CMVLRHRTKXYZBR-DHDCSXOGSA-N. The full InChI is InChI=1S/C20H15Cl2NO4/c1-11-18(20(26)27-2)15(9-12-3-6-14(24)7-4-12)19(25)23(11)13-5-8-16(21)17(22)10-13/h3-10,24H,1-2H3/b15-9-.
What are the key properties of methyl (4Z)-1-(3,4-dichlorophenyl)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
methyl (4Z)-1-(3,4-dichlorophenyl)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 404.25 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-1-(3,4-dichlorophenyl)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126002629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).