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

C22H19Cl2NO5 — CID 126058453

IUPACmethyl (4Z)-4-[(2,3-dichlorophenyl)methylidene]-1-(3,4-dimethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(OC)c(OC)c2)C(=O)/C1=C\c1cccc(Cl)c1Cl
InChIInChI=1S/C22H19Cl2NO5/c1-12-19(22(27)30-4)15(10-13-6-5-7-16(23)20(13)24)21(26)25(12)14-8-9-17(28-2)18(11-14)29-3/h5-11H,1-4H3/b15-10-
InChIKeyGBHWNLMLQWHERP-GDNBJRDFSA-N
MW448.30 g/mol
LogP4.89
Rot. Bonds5

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

methyl (4Z)-4-[(2,3-dichlorophenyl)methylidene]-1-(3,4-dimethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 126058453) has the molecular formula C22H19Cl2NO5 and a molecular weight of 448.30 g/mol. Its IUPAC name is methyl (4Z)-4-[(2,3-dichlorophenyl)methylidene]-1-(3,4-dimethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-[(2,3-dichlorophenyl)methylidene]-1-(3,4-dimethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID126058453
Molecular FormulaC22H19Cl2NO5
Molecular Weight448.30 g/mol
Exact Mass447.06
IUPAC Namemethyl (4Z)-4-[(2,3-dichlorophenyl)methylidene]-1-(3,4-dimethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(OC)c(OC)c2)C(=O)/C1=C\c1cccc(Cl)c1Cl
InChIInChI=1S/C22H19Cl2NO5/c1-12-19(22(27)30-4)15(10-13-6-5-7-16(23)20(13)24)21(26)25(12)14-8-9-17(28-2)18(11-14)29-3/h5-11H,1-4H3/b15-10-
InChIKeyGBHWNLMLQWHERP-GDNBJRDFSA-N
XLogP4.89
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.30
LogP ≤ 54.89
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'}

Analyze methyl (4Z)-4-[(2,3-dichlorophenyl)methylidene]-1-(3,4-dimethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (4Z)-1-(3,4-dimethoxyphenyl)-4-[(2,5-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 6029304
methyl (4Z)-4-benzylidene-1-(3,4-dimethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126070967
methyl (4Z)-1-(3,4-dimethoxyphenyl)-4-[(2,4-dimethoxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126064965
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-[(2,4-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 126022984
methyl (4Z)-4-[(3-bromophenyl)methylidene]-1-(3,4-dimethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 6084981
methyl (4Z)-4-[(2,3-dichlorophenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate
CID 6024463
methyl (4Z)-1-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-[(3-phenoxyphenyl)methylidene]pyrrole-3-carboxylate
CID 6109153
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-dimethoxyphenyl)methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 94863380
methyl 4-[(2-hydroxy-3-methoxyphenyl)methylidene]-1-(3-methoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 1342995

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-[(2,3-dichlorophenyl)methylidene]-1-(3,4-dimethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-4-[(2,3-dichlorophenyl)methylidene]-1-(3,4-dimethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate (CID 126058453) is methyl (4Z)-4-[(2,3-dichlorophenyl)methylidene]-1-(3,4-dimethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-4-[(2,3-dichlorophenyl)methylidene]-1-(3,4-dimethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-4-[(2,3-dichlorophenyl)methylidene]-1-(3,4-dimethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(c2ccc(OC)c(OC)c2)C(=O)/C1=C\c1cccc(Cl)c1Cl.
What is the InChIKey of methyl (4Z)-4-[(2,3-dichlorophenyl)methylidene]-1-(3,4-dimethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is GBHWNLMLQWHERP-GDNBJRDFSA-N. The full InChI is InChI=1S/C22H19Cl2NO5/c1-12-19(22(27)30-4)15(10-13-6-5-7-16(23)20(13)24)21(26)25(12)14-8-9-17(28-2)18(11-14)29-3/h5-11H,1-4H3/b15-10-.
What are the key properties of methyl (4Z)-4-[(2,3-dichlorophenyl)methylidene]-1-(3,4-dimethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate?
methyl (4Z)-4-[(2,3-dichlorophenyl)methylidene]-1-(3,4-dimethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 448.30 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-[(2,3-dichlorophenyl)methylidene]-1-(3,4-dimethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 126058453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).