propyl 3-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate

C27H22N2O7 — CID 108678183

IUPACpropyl 3-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
SMILESCCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)C2c2ccccc2)c1
InChIInChI=1S/C27H22N2O7/c1-2-15-36-27(33)19-9-6-10-21(16-19)28-23(17-7-4-3-5-8-17)22(25(31)26(28)32)24(30)18-11-13-20(14-12-18)29(34)35/h3-14,16,23,30H,2,15H2,1H3/b24-22+
InChIKeyIRJDNNCKZONFRC-ZNTNEXAZSA-N
MW486.48 g/mol
LogP4.79
Rot. Bonds7

About propyl 3-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate

propyl 3-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate (PubChem CID 108678183) has the molecular formula C27H22N2O7 and a molecular weight of 486.48 g/mol. Its IUPAC name is propyl 3-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namepropyl 3-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
PubChem CID108678183
Molecular FormulaC27H22N2O7
Molecular Weight486.48 g/mol
Exact Mass486.14
IUPAC Namepropyl 3-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
SMILESCCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)C2c2ccccc2)c1
InChIInChI=1S/C27H22N2O7/c1-2-15-36-27(33)19-9-6-10-21(16-19)28-23(17-7-4-3-5-8-17)22(25(31)26(28)32)24(30)18-11-13-20(14-12-18)29(34)35/h3-14,16,23,30H,2,15H2,1H3/b24-22+
InChIKeyIRJDNNCKZONFRC-ZNTNEXAZSA-N
XLogP4.79
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze propyl 3-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propyl 3-[(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678184
propyl 3-[(3Z)-3-[hydroxy-(3-nitrophenyl)methylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108714019
propyl 3-[(4Z)-4-[hydroxy(naphthalen-2-yl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678210
ethyl 4-[(4Z,5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 98375233
propyl 3-[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678159
propyl 3-[(4E)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzoate
CID 108673284
propyl 3-[(4E)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678215
propyl 3-[(3E)-3-[(4-ethylphenyl)-hydroxymethylidene]-2-(3-methylphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108714005
propyl 3-[(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678177
methyl 3-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108666629
(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 7394923
(4E)-1-(3-chlorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639041

Frequently Asked Questions

What is the IUPAC name of propyl 3-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate?
The IUPAC name of propyl 3-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate (CID 108678183) is propyl 3-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate.
What is the SMILES notation for propyl 3-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate?
The canonical SMILES for propyl 3-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate is CCCOC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)C2c2ccccc2)c1.
What is the InChIKey of propyl 3-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate?
The InChIKey is IRJDNNCKZONFRC-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H22N2O7/c1-2-15-36-27(33)19-9-6-10-21(16-19)28-23(17-7-4-3-5-8-17)22(25(31)26(28)32)24(30)18-11-13-20(14-12-18)29(34)35/h3-14,16,23,30H,2,15H2,1H3/b24-22+.
What are the key properties of propyl 3-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate?
propyl 3-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate has a molecular weight of 486.48 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108678183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).