methyl (4Z)-4-[(2,6-dichlorophenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate

C17H17Cl2NO4 — CID 2295061

IUPACmethyl (4Z)-4-[(2,6-dichlorophenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOCCN1C(=O)/C(=C\c2c(Cl)cccc2Cl)C(C(=O)OC)=C1C
InChIInChI=1S/C17H17Cl2NO4/c1-10-15(17(22)24-3)12(16(21)20(10)7-8-23-2)9-11-13(18)5-4-6-14(11)19/h4-6,9H,7-8H2,1-3H3/b12-9-
InChIKeyXLLBKSSOKLHJPD-XFXZXTDPSA-N
MW370.23 g/mol
LogP3.31
Rot. Bonds5

About methyl (4Z)-4-[(2,6-dichlorophenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate

methyl (4Z)-4-[(2,6-dichlorophenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 2295061) has the molecular formula C17H17Cl2NO4 and a molecular weight of 370.23 g/mol. Its IUPAC name is methyl (4Z)-4-[(2,6-dichlorophenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-[(2,6-dichlorophenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID2295061
Molecular FormulaC17H17Cl2NO4
Molecular Weight370.23 g/mol
Exact Mass369.05
IUPAC Namemethyl (4Z)-4-[(2,6-dichlorophenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOCCN1C(=O)/C(=C\c2c(Cl)cccc2Cl)C(C(=O)OC)=C1C
InChIInChI=1S/C17H17Cl2NO4/c1-10-15(17(22)24-3)12(16(21)20(10)7-8-23-2)9-11-13(18)5-4-6-14(11)19/h4-6,9H,7-8H2,1-3H3/b12-9-
InChIKeyXLLBKSSOKLHJPD-XFXZXTDPSA-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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Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-[(2,6-dichlorophenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-4-[(2,6-dichlorophenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate (CID 2295061) is methyl (4Z)-4-[(2,6-dichlorophenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-4-[(2,6-dichlorophenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-4-[(2,6-dichlorophenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate is COCCN1C(=O)/C(=C\c2c(Cl)cccc2Cl)C(C(=O)OC)=C1C.
What is the InChIKey of methyl (4Z)-4-[(2,6-dichlorophenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is XLLBKSSOKLHJPD-XFXZXTDPSA-N. The full InChI is InChI=1S/C17H17Cl2NO4/c1-10-15(17(22)24-3)12(16(21)20(10)7-8-23-2)9-11-13(18)5-4-6-14(11)19/h4-6,9H,7-8H2,1-3H3/b12-9-.
What are the key properties of methyl (4Z)-4-[(2,6-dichlorophenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate?
methyl (4Z)-4-[(2,6-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 (4Z)-4-[(2,6-dichlorophenyl)methylidene]-1-(2-methoxyethyl)-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 2295061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).