propan-2-yl 3-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate

C26H21N3O7 — CID 108672442

IUPACpropan-2-yl 3-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
SMILESCC(C)OC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)C2c2ccccn2)c1
InChIInChI=1S/C26H21N3O7/c1-15(2)36-26(33)17-6-5-7-19(14-17)28-22(20-8-3-4-13-27-20)21(24(31)25(28)32)23(30)16-9-11-18(12-10-16)29(34)35/h3-15,22,30H,1-2H3/b23-21+
InChIKeyREUAFJKQGAKLRV-XTQSDGFTSA-N
MW487.47 g/mol
LogP4.18
Rot. Bonds6

About propan-2-yl 3-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate

propan-2-yl 3-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate (PubChem CID 108672442) has the molecular formula C26H21N3O7 and a molecular weight of 487.47 g/mol. Its IUPAC name is propan-2-yl 3-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
PubChem CID108672442
Molecular FormulaC26H21N3O7
Molecular Weight487.47 g/mol
Exact Mass487.14
IUPAC Namepropan-2-yl 3-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
SMILESCC(C)OC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)C2c2ccccn2)c1
InChIInChI=1S/C26H21N3O7/c1-15(2)36-26(33)17-6-5-7-19(14-17)28-22(20-8-3-4-13-27-20)21(24(31)25(28)32)23(30)16-9-11-18(12-10-16)29(34)35/h3-15,22,30H,1-2H3/b23-21+
InChIKeyREUAFJKQGAKLRV-XTQSDGFTSA-N
XLogP4.18
TPSA139.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

propan-2-yl 3-[(4E)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672449
propan-2-yl 3-[(4E)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672470
propan-2-yl 3-[(4E)-4-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672486
propan-2-yl 3-[(4E)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672424
propan-2-yl 3-[(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672489
propan-2-yl 3-[(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678104
propyl 3-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoate
CID 108678183
propan-2-yl 4-[(4E)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672349
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626443
propan-2-yl 3-[(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]benzoate
CID 108674094
(4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108625661
propan-2-yl 4-[(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate
CID 108672383

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate?
The IUPAC name of propan-2-yl 3-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate (CID 108672442) is propan-2-yl 3-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate.
What is the SMILES notation for propan-2-yl 3-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate?
The canonical SMILES for propan-2-yl 3-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate is CC(C)OC(=O)c1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)C2c2ccccn2)c1.
What is the InChIKey of propan-2-yl 3-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate?
The InChIKey is REUAFJKQGAKLRV-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H21N3O7/c1-15(2)36-26(33)17-6-5-7-19(14-17)28-22(20-8-3-4-13-27-20)21(24(31)25(28)32)23(30)16-9-11-18(12-10-16)29(34)35/h3-15,22,30H,1-2H3/b23-21+.
What are the key properties of propan-2-yl 3-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate?
propan-2-yl 3-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate has a molecular weight of 487.47 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]benzoate is sourced from PubChem (CID 108672442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).