(4Z)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione

C18H13Cl2NO3 — CID 5292426

IUPAC(4Z)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione
SMILESCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C18H13Cl2NO3/c1-21-15(10-2-6-12(19)7-3-10)14(17(23)18(21)24)16(22)11-4-8-13(20)9-5-11/h2-9,15,22H,1H3/b16-14-
InChIKeyIIZRIARZNVAOQM-PEZBUJJGSA-N
MW362.21 g/mol
LogP4.04
Rot. Bonds2

About (4Z)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione

(4Z)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione (PubChem CID 5292426) has the molecular formula C18H13Cl2NO3 and a molecular weight of 362.21 g/mol. Its IUPAC name is (4Z)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione
PubChem CID5292426
Molecular FormulaC18H13Cl2NO3
Molecular Weight362.21 g/mol
Exact Mass361.03
IUPAC Name(4Z)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione
SMILESCN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C18H13Cl2NO3/c1-21-15(10-2-6-12(19)7-3-10)14(17(23)18(21)24)16(22)11-4-8-13(20)9-5-11/h2-9,15,22H,1H3/b16-14-
InChIKeyIIZRIARZNVAOQM-PEZBUJJGSA-N
XLogP4.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione (CID 5292426) is (4Z)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione is CN1C(=O)C(=O)/C(=C(\O)c2ccc(Cl)cc2)C1c1ccc(Cl)cc1.
What is the InChIKey of (4Z)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione?
The InChIKey is IIZRIARZNVAOQM-PEZBUJJGSA-N. The full InChI is InChI=1S/C18H13Cl2NO3/c1-21-15(10-2-6-12(19)7-3-10)14(17(23)18(21)24)16(22)11-4-8-13(20)9-5-11/h2-9,15,22H,1H3/b16-14-.
What are the key properties of (4Z)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione?
(4Z)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione has a molecular weight of 362.21 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-methylpyrrolidine-2,3-dione is sourced from PubChem (CID 5292426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).