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

C21H16Cl3NO4 — CID 126022984

IUPACmethyl (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(2,4-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(OC)c(Cl)c2)C(=O)/C1=C\c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H16Cl3NO4/c1-11-19(21(27)29-3)15(8-12-4-5-13(22)9-16(12)23)20(26)25(11)14-6-7-18(28-2)17(24)10-14/h4-10H,1-3H3/b15-8-
InChIKeyIGKWOIWHFOHSHA-NVNXTCNLSA-N
MW452.72 g/mol
LogP5.53
Rot. Bonds4

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

methyl (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(2,4-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126022984) has the molecular formula C21H16Cl3NO4 and a molecular weight of 452.72 g/mol. Its IUPAC name is methyl (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(2,4-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(2,4-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID126022984
Molecular FormulaC21H16Cl3NO4
Molecular Weight452.72 g/mol
Exact Mass451.01
IUPAC Namemethyl (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(2,4-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(OC)c(Cl)c2)C(=O)/C1=C\c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H16Cl3NO4/c1-11-19(21(27)29-3)15(8-12-4-5-13(22)9-16(12)23)20(26)25(11)14-6-7-18(28-2)17(24)10-14/h4-10H,1-3H3/b15-8-
InChIKeyIGKWOIWHFOHSHA-NVNXTCNLSA-N
XLogP5.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 55.53
H-Bond Donors ≤ 50
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

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 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-fluorophenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 21372948
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
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 (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126061710
methyl (4Z)-4-[(2,3-dichlorophenyl)methylidene]-1-(3,4-dimethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126058453
methyl (4Z)-1-(3-chlorophenyl)-4-[(2,3-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 94833333
methyl (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126025683
methyl (4Z)-1-(3,4-dimethoxyphenyl)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126064965
methyl (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-1-(3-chloro-4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126030349

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(2,4-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(2,4-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 126022984) is methyl (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(2,4-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(2,4-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(2,4-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccc(OC)c(Cl)c2)C(=O)/C1=C\c1ccc(Cl)cc1Cl.
What is the InChIKey of methyl (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(2,4-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is IGKWOIWHFOHSHA-NVNXTCNLSA-N. The full InChI is InChI=1S/C21H16Cl3NO4/c1-11-19(21(27)29-3)15(8-12-4-5-13(22)9-16(12)23)20(26)25(11)14-6-7-18(28-2)17(24)10-14/h4-10H,1-3H3/b15-8-.
What are the key properties of methyl (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(2,4-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
methyl (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(2,4-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 452.72 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(2,4-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126022984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).