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

C19H19Cl2NO3 — CID 21373607

IUPACmethyl (4Z)-1-cyclopentyl-4-[(3,4-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C2CCCC2)C(=O)/C1=C\c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H19Cl2NO3/c1-11-17(19(24)25-2)14(9-12-7-8-15(20)16(21)10-12)18(23)22(11)13-5-3-4-6-13/h7-10,13H,3-6H2,1-2H3/b14-9-
InChIKeyMNBMPUGFFFZLKW-ZROIWOOFSA-N
MW380.27 g/mol
LogP4.61
Rot. Bonds3

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

methyl (4Z)-1-cyclopentyl-4-[(3,4-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (PubChem CID 21373607) has the molecular formula C19H19Cl2NO3 and a molecular weight of 380.27 g/mol. Its IUPAC name is methyl (4Z)-1-cyclopentyl-4-[(3,4-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-1-cyclopentyl-4-[(3,4-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
PubChem CID21373607
Molecular FormulaC19H19Cl2NO3
Molecular Weight380.27 g/mol
Exact Mass379.07
IUPAC Namemethyl (4Z)-1-cyclopentyl-4-[(3,4-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C2CCCC2)C(=O)/C1=C\c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H19Cl2NO3/c1-11-17(19(24)25-2)14(9-12-7-8-15(20)16(21)10-12)18(23)22(11)13-5-3-4-6-13/h7-10,13H,3-6H2,1-2H3/b14-9-
InChIKeyMNBMPUGFFFZLKW-ZROIWOOFSA-N
XLogP4.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-1-cyclopentyl-4-[(3,4-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The IUPAC name of methyl (4Z)-1-cyclopentyl-4-[(3,4-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate (CID 21373607) is methyl (4Z)-1-cyclopentyl-4-[(3,4-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate.
What is the SMILES notation for methyl (4Z)-1-cyclopentyl-4-[(3,4-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The canonical SMILES for methyl (4Z)-1-cyclopentyl-4-[(3,4-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is COC(=O)C1=C(C)N(C2CCCC2)C(=O)/C1=C\c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl (4Z)-1-cyclopentyl-4-[(3,4-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
The InChIKey is MNBMPUGFFFZLKW-ZROIWOOFSA-N. The full InChI is InChI=1S/C19H19Cl2NO3/c1-11-17(19(24)25-2)14(9-12-7-8-15(20)16(21)10-12)18(23)22(11)13-5-3-4-6-13/h7-10,13H,3-6H2,1-2H3/b14-9-.
What are the key properties of methyl (4Z)-1-cyclopentyl-4-[(3,4-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate?
methyl (4Z)-1-cyclopentyl-4-[(3,4-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate has a molecular weight of 380.27 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-1-cyclopentyl-4-[(3,4-dichlorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate is sourced from PubChem (CID 21373607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).