ethyl (4Z)-4-[(3-chlorophenyl)methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate

C21H18ClNO3 — CID 5290174

IUPACethyl (4Z)-4-[(3-chlorophenyl)methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccccc2)C(=O)/C1=C\c1cccc(Cl)c1
InChIInChI=1S/C21H18ClNO3/c1-3-26-21(25)19-14(2)23(17-10-5-4-6-11-17)20(24)18(19)13-15-8-7-9-16(22)12-15/h4-13H,3H2,1-2H3/b18-13-
InChIKeyUOTCMOJOKCLOAW-AQTBWJFISA-N
MW367.83 g/mol
LogP4.61
Rot. Bonds4

About ethyl (4Z)-4-[(3-chlorophenyl)methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate

ethyl (4Z)-4-[(3-chlorophenyl)methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate (PubChem CID 5290174) has the molecular formula C21H18ClNO3 and a molecular weight of 367.83 g/mol. Its IUPAC name is ethyl (4Z)-4-[(3-chlorophenyl)methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (4Z)-4-[(3-chlorophenyl)methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate
PubChem CID5290174
Molecular FormulaC21H18ClNO3
Molecular Weight367.83 g/mol
Exact Mass367.10
IUPAC Nameethyl (4Z)-4-[(3-chlorophenyl)methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccccc2)C(=O)/C1=C\c1cccc(Cl)c1
InChIInChI=1S/C21H18ClNO3/c1-3-26-21(25)19-14(2)23(17-10-5-4-6-11-17)20(24)18(19)13-15-8-7-9-16(22)12-15/h4-13H,3H2,1-2H3/b18-13-
InChIKeyUOTCMOJOKCLOAW-AQTBWJFISA-N
XLogP4.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
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 ethyl (4Z)-4-[(3-chlorophenyl)methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl (4Z)-4-[(3-chlorophenyl)methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate (CID 5290174) is ethyl (4Z)-4-[(3-chlorophenyl)methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl (4Z)-4-[(3-chlorophenyl)methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl (4Z)-4-[(3-chlorophenyl)methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate is CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)/C1=C\c1cccc(Cl)c1.
What is the InChIKey of ethyl (4Z)-4-[(3-chlorophenyl)methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate?
The InChIKey is UOTCMOJOKCLOAW-AQTBWJFISA-N. The full InChI is InChI=1S/C21H18ClNO3/c1-3-26-21(25)19-14(2)23(17-10-5-4-6-11-17)20(24)18(19)13-15-8-7-9-16(22)12-15/h4-13H,3H2,1-2H3/b18-13-.
What are the key properties of ethyl (4Z)-4-[(3-chlorophenyl)methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate?
ethyl (4Z)-4-[(3-chlorophenyl)methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate has a molecular weight of 367.83 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4Z)-4-[(3-chlorophenyl)methylidene]-2-methyl-5-oxo-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 5290174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).