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

C25H18ClN3O6 — CID 3497870

IUPACN-[4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(Cl)cc3)C2c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C25H18ClN3O6/c1-14(30)27-17-10-12-18(13-11-17)28-22(19-4-2-3-5-20(19)29(34)35)21(24(32)25(28)33)23(31)15-6-8-16(26)9-7-15/h2-13,22,31H,1H3,(H,27,30)
InChIKeyRVBMHYDVZTXGQJ-UHFFFAOYSA-N
MW491.89 g/mol
LogP4.83
Rot. Bonds5

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

N-[4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (PubChem CID 3497870) has the molecular formula C25H18ClN3O6 and a molecular weight of 491.89 g/mol. Its IUPAC name is N-[4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
PubChem CID3497870
Molecular FormulaC25H18ClN3O6
Molecular Weight491.89 g/mol
Exact Mass491.09
IUPAC NameN-[4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(Cl)cc3)C2c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C25H18ClN3O6/c1-14(30)27-17-10-12-18(13-11-17)28-22(19-4-2-3-5-20(19)29(34)35)21(24(32)25(28)33)23(31)15-6-8-16(26)9-7-15/h2-13,22,31H,1H3,(H,27,30)
InChIKeyRVBMHYDVZTXGQJ-UHFFFAOYSA-N
XLogP4.83
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.89
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(2S,3E)-2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 98217971
N-[4-[2-(4-chlorophenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 3840895
(5S)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)-1-phenylpyrrolidine-2,3-dione
CID 1108811
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)-1-phenylpyrrolidine-2,3-dione
CID 5441886
N-[4-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 40995369
(4E,5S)-1-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 98318599
(5R)-1-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 41038867
ethyl 4-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 1372210
(4E)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 6156580
1-(4-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-5-(2-nitrophenyl)pyrrolidine-2,3-dione
CID 3731059
N-[4-[(3E)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108667758
N-[4-[(3E)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-2-(2-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 108667744

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The IUPAC name of N-[4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide (CID 3497870) is N-[4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C(O)c3ccc(Cl)cc3)C2c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
The InChIKey is RVBMHYDVZTXGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O6/c1-14(30)27-17-10-12-18(13-11-17)28-22(19-4-2-3-5-20(19)29(34)35)21(24(32)25(28)33)23(31)15-6-8-16(26)9-7-15/h2-13,22,31H,1H3,(H,27,30).
What are the key properties of N-[4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide?
N-[4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide has a molecular weight of 491.89 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(2-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 3497870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).