N-[4-[(2S,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide

C25H19ClN2O4 — CID 98217971

IUPACN-[4-[(2S,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H19ClN2O4/c1-15(29)27-19-11-13-20(14-12-19)28-22(16-7-9-18(26)10-8-16)21(24(31)25(28)32)23(30)17-5-3-2-4-6-17/h2-14,22,30H,1H3,(H,27,29)/b23-21+/t22-/m0/s1
InChIKeySBHDJGXRNFMJOT-MOBKVPTQSA-N
MW446.89 g/mol
LogP4.92
Rot. Bonds4

About N-[4-[(2S,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide

N-[4-[(2S,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (PubChem CID 98217971) has the molecular formula C25H19ClN2O4 and a molecular weight of 446.89 g/mol. Its IUPAC name is N-[4-[(2S,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(2S,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
PubChem CID98217971
Molecular FormulaC25H19ClN2O4
Molecular Weight446.89 g/mol
Exact Mass446.10
IUPAC NameN-[4-[(2S,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H19ClN2O4/c1-15(29)27-19-11-13-20(14-12-19)28-22(16-7-9-18(26)10-8-16)21(24(31)25(28)32)23(30)17-5-3-2-4-6-17/h2-14,22,30H,1H3,(H,27,29)/b23-21+/t22-/m0/s1
InChIKeySBHDJGXRNFMJOT-MOBKVPTQSA-N
XLogP4.92
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 54.92
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

N-[4-[2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 3840895
N-[4-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 40995369
N-[4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 3497870
4-[(2R)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 28605127
4-[(2S)-2-(4-chlorophenyl)-3-[(4-chlorophenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-1-yl]benzoic acid
CID 28605123
methyl 3-[2-(4-acetamidophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 75617392
N-[4-[(2S,3E)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 98332816
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-phenylpyrrolidine-2,3-dione
CID 11842037
(4E,5S)-1-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 5441836
N-[4-[(3Z)-3-[hydroxy(pyridin-4-yl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108665850
(4E,5S)-5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-phenylpyrrolidine-2,3-dione
CID 98520258
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(4-chlorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638954

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The IUPAC name of N-[4-[(2S,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (CID 98217971) is N-[4-[(2S,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(2S,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[(2S,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is CC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[4-[(2S,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The InChIKey is SBHDJGXRNFMJOT-MOBKVPTQSA-N. The full InChI is InChI=1S/C25H19ClN2O4/c1-15(29)27-19-11-13-20(14-12-19)28-22(16-7-9-18(26)10-8-16)21(24(31)25(28)32)23(30)17-5-3-2-4-6-17/h2-14,22,30H,1H3,(H,27,29)/b23-21+/t22-/m0/s1.
What are the key properties of N-[4-[(2S,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
N-[4-[(2S,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 446.89 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 98217971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).