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

C22H19ClFNO5 — CID 21372948

IUPACmethyl (4Z)-1-(3-chloro-4-fluorophenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(F)c(Cl)c2)C(=O)/C1=C\c1cc(OC)ccc1OC
InChIInChI=1S/C22H19ClFNO5/c1-12-20(22(27)30-4)16(10-13-9-15(28-2)6-8-19(13)29-3)21(26)25(12)14-5-7-18(24)17(23)11-14/h5-11H,1-4H3/b16-10-
InChIKeyOVGIAALZHIPOGG-YBEGLDIGSA-N
MW431.85 g/mol
LogP4.37
Rot. Bonds5

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

methyl (4Z)-1-(3-chloro-4-fluorophenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 21372948) has the molecular formula C22H19ClFNO5 and a molecular weight of 431.85 g/mol. Its IUPAC name is methyl (4Z)-1-(3-chloro-4-fluorophenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-1-(3-chloro-4-fluorophenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID21372948
Molecular FormulaC22H19ClFNO5
Molecular Weight431.85 g/mol
Exact Mass431.09
IUPAC Namemethyl (4Z)-1-(3-chloro-4-fluorophenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(F)c(Cl)c2)C(=O)/C1=C\c1cc(OC)ccc1OC
InChIInChI=1S/C22H19ClFNO5/c1-12-20(22(27)30-4)16(10-13-9-15(28-2)6-8-19(13)29-3)21(26)25(12)14-5-7-18(24)17(23)11-14/h5-11H,1-4H3/b16-10-
InChIKeyOVGIAALZHIPOGG-YBEGLDIGSA-N
XLogP4.37
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.85
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3,4-dimethoxyphenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 6029304
methyl (4Z)-1-(3-chloro-4-methoxyphenyl)-4-[(2,4-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126022984
methyl (4Z)-1-(3,4-dimethoxyphenyl)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126064965
methyl (4Z)-1-(3-chloro-4-fluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 21372965
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 4-[(2,5-dimethoxyphenyl)methylidene]-1,2-dimethyl-5-oxopyrrole-3-carboxylate
CID 869302
methyl (4Z)-4-[(2-fluorophenyl)methylidene]-1-(4-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 39358441
methyl (4Z)-1-(3-methoxyphenyl)-2-methyl-5-oxo-4-[(2,3,4-trimethoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 21369898
methyl (4Z)-4-[(3-bromophenyl)methylidene]-1-(3-chloro-4-fluorophenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126318406
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)-4-[(2,3-dichlorophenyl)methylidene]-1-(3,4-dimethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126058453

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-1-(3-chloro-4-fluorophenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-1-(3-chloro-4-fluorophenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 21372948) is methyl (4Z)-1-(3-chloro-4-fluorophenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-1-(3-chloro-4-fluorophenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-1-(3-chloro-4-fluorophenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccc(F)c(Cl)c2)C(=O)/C1=C\c1cc(OC)ccc1OC.
What is the InChIKey of methyl (4Z)-1-(3-chloro-4-fluorophenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is OVGIAALZHIPOGG-YBEGLDIGSA-N. The full InChI is InChI=1S/C22H19ClFNO5/c1-12-20(22(27)30-4)16(10-13-9-15(28-2)6-8-19(13)29-3)21(26)25(12)14-5-7-18(24)17(23)11-14/h5-11H,1-4H3/b16-10-.
What are the key properties of methyl (4Z)-1-(3-chloro-4-fluorophenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
methyl (4Z)-1-(3-chloro-4-fluorophenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 431.85 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-1-(3-chloro-4-fluorophenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 21372948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).