4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione

C21H20N2O6 — CID 2908305

IUPAC4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)C(=C(O)c2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H20N2O6/c1-29-12-6-11-22-18(15-9-5-10-16(13-15)23(27)28)17(20(25)21(22)26)19(24)14-7-3-2-4-8-14/h2-5,7-10,13,18,24H,6,11-12H2,1H3
InChIKeyYQGKIBYTSKARIW-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.05
Rot. Bonds7

About 4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione

4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 2908305) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is 4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID2908305
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)C(=C(O)c2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H20N2O6/c1-29-12-6-11-22-18(15-9-5-10-16(13-15)23(27)28)17(20(25)21(22)26)19(24)14-7-3-2-4-8-14/h2-5,7-10,13,18,24H,6,11-12H2,1H3
InChIKeyYQGKIBYTSKARIW-UHFFFAOYSA-N
XLogP3.05
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 126477588
(5R)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 7349163
N,N-diethyl-4-[hydroxy-[1-(3-methoxypropyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide
CID 75098414
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methoxypropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634665
4-[(2R)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoate
CID 6969029
4-[(2S,3E)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 5443429
N-[2-[(2S)-3-[hydroxy(phenyl)methylidene]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]ethyl]acetamide
CID 1372706
1-(2-bromoethyl)-4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 3799341
(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 40928339
(5R)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 124605573
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methoxypropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586152
(5S)-5-(3-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 7098555

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (CID 2908305) is 4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)C(=C(O)c2ccccc2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is YQGKIBYTSKARIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-29-12-6-11-22-18(15-9-5-10-16(13-15)23(27)28)17(20(25)21(22)26)19(24)14-7-3-2-4-8-14/h2-5,7-10,13,18,24H,6,11-12H2,1H3.
What are the key properties of 4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 396.40 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 2908305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).