2-[(3E)-2-(2-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]acetamide

C19H14Cl2N2O4 — CID 155569985

IUPAC2-[(3E)-2-(2-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]acetamide
SMILESNC(=O)CN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)C1c1ccccc1Cl
InChIInChI=1S/C19H14Cl2N2O4/c20-11-7-5-10(6-8-11)17(25)15-16(12-3-1-2-4-13(12)21)23(9-14(22)24)19(27)18(15)26/h1-8,16,25H,9H2,(H2,22,24)/b17-15+
InChIKeyYRCVWDLEYXQLFE-BMRADRMJSA-N
MW405.24 g/mol
LogP2.90
Rot. Bonds4

About 2-[(3E)-2-(2-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]acetamide

2-[(3E)-2-(2-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]acetamide (PubChem CID 155569985) has the molecular formula C19H14Cl2N2O4 and a molecular weight of 405.24 g/mol. Its IUPAC name is 2-[(3E)-2-(2-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[(3E)-2-(2-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]acetamide
PubChem CID155569985
Molecular FormulaC19H14Cl2N2O4
Molecular Weight405.24 g/mol
Exact Mass404.03
IUPAC Name2-[(3E)-2-(2-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]acetamide
SMILESNC(=O)CN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)C1c1ccccc1Cl
InChIInChI=1S/C19H14Cl2N2O4/c20-11-7-5-10(6-8-11)17(25)15-16(12-3-1-2-4-13(12)21)23(9-14(22)24)19(27)18(15)26/h1-8,16,25H,9H2,(H2,22,24)/b17-15+
InChIKeyYRCVWDLEYXQLFE-BMRADRMJSA-N
XLogP2.90
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.24
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

2-[4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]acetamide
CID 3350737
2-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid
CID 3725406
2-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]acetamide
CID 155569980
5-(2-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 3634979
(4E,5S)-5-(2-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 98321111
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2,3-dione
CID 108603248
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-hexadecylpyrrolidine-2,3-dione
CID 124523612
4-[(3E)-2-(2-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 5345476
(4Z)-5-(2-chlorophenyl)-1-hexyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5344636
3-[(2S)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]propanoic acid
CID 1130628
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 7465021
(4E,5S)-1-benzyl-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5456857

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-2-(2-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]acetamide?
The IUPAC name of 2-[(3E)-2-(2-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]acetamide (CID 155569985) is 2-[(3E)-2-(2-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]acetamide.
What is the SMILES notation for 2-[(3E)-2-(2-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]acetamide?
The canonical SMILES for 2-[(3E)-2-(2-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]acetamide is NC(=O)CN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)C1c1ccccc1Cl.
What is the InChIKey of 2-[(3E)-2-(2-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]acetamide?
The InChIKey is YRCVWDLEYXQLFE-BMRADRMJSA-N. The full InChI is InChI=1S/C19H14Cl2N2O4/c20-11-7-5-10(6-8-11)17(25)15-16(12-3-1-2-4-13(12)21)23(9-14(22)24)19(27)18(15)26/h1-8,16,25H,9H2,(H2,22,24)/b17-15+.
What are the key properties of 2-[(3E)-2-(2-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]acetamide?
2-[(3E)-2-(2-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]acetamide has a molecular weight of 405.24 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-2-(2-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]acetamide is sourced from PubChem (CID 155569985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).