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

C17H17Cl2NO4 — CID 2901143

IUPACmethyl 4-[(2,3-dichlorophenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOCCN1C(=O)C(=Cc2cccc(Cl)c2Cl)C(C(=O)OC)=C1C
InChIInChI=1S/C17H17Cl2NO4/c1-10-14(17(22)24-3)12(16(21)20(10)7-8-23-2)9-11-5-4-6-13(18)15(11)19/h4-6,9H,7-8H2,1-3H3
InChIKeyUXIFNSJEAJUOOO-UHFFFAOYSA-N
MW370.23 g/mol
LogP3.31
Rot. Bonds5

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

methyl 4-[(2,3-dichlorophenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 2901143) has the molecular formula C17H17Cl2NO4 and a molecular weight of 370.23 g/mol. Its IUPAC name is methyl 4-[(2,3-dichlorophenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2,3-dichlorophenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID2901143
Molecular FormulaC17H17Cl2NO4
Molecular Weight370.23 g/mol
Exact Mass369.05
IUPAC Namemethyl 4-[(2,3-dichlorophenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOCCN1C(=O)C(=Cc2cccc(Cl)c2Cl)C(C(=O)OC)=C1C
InChIInChI=1S/C17H17Cl2NO4/c1-10-14(17(22)24-3)12(16(21)20(10)7-8-23-2)9-11-5-4-6-13(18)15(11)19/h4-6,9H,7-8H2,1-3H3
InChIKeyUXIFNSJEAJUOOO-UHFFFAOYSA-N
XLogP3.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 53.31
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 4-[(2,3-dichlorophenyl)methylidene]-2-methyl-5-oxo-1-propan-2-ylpyrrole-3-carboxylate
CID 4528659
methyl 1-(2-methoxyethyl)-2-methyl-4-[(2-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 2892005
methyl (4Z)-4-[(2,3-dichlorophenyl)methylidene]-2-methyl-1-naphthalen-1-yl-5-oxopyrrole-3-carboxylate
CID 6024463
methyl 4-[(2-chlorophenyl)methylidene]-2-methyl-5-oxo-1-prop-2-enylpyrrole-3-carboxylate
CID 884888
ethyl (4Z)-4-[(2-hydroxyphenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 2300662
methyl 4-[[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 4297382
methyl (4Z)-4-[(4-ethylphenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126059904
methyl (4Z)-4-[(2,3-dichlorophenyl)methylidene]-1-(3,4-dimethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126058453
methyl (4Z)-4-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 126068168
(5E)-5-[(2,3-dichlorophenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17470474
methyl 4-(1,3-benzodioxol-5-ylmethylidene)-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 2887935
methyl (4E)-4-[(2,4-dichlorophenyl)methylidene]-2-methyl-1-(2-methylpropyl)-5-oxopyrrole-3-carboxylate
CID 2188250

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,3-dichlorophenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl 4-[(2,3-dichlorophenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate (CID 2901143) is methyl 4-[(2,3-dichlorophenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[(2,3-dichlorophenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[(2,3-dichlorophenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate is COCCN1C(=O)C(=Cc2cccc(Cl)c2Cl)C(C(=O)OC)=C1C.
What is the InChIKey of methyl 4-[(2,3-dichlorophenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is UXIFNSJEAJUOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO4/c1-10-14(17(22)24-3)12(16(21)20(10)7-8-23-2)9-11-5-4-6-13(18)15(11)19/h4-6,9H,7-8H2,1-3H3.
What are the key properties of methyl 4-[(2,3-dichlorophenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate?
methyl 4-[(2,3-dichlorophenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 370.23 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,3-dichlorophenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 2901143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).