(5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione

C25H21N3O6 — CID 41079394

IUPAC(5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H21N3O6/c1-2-15-34-19-12-8-17(9-13-19)23(29)21-22(16-6-10-18(11-7-16)28(32)33)27(25(31)24(21)30)20-5-3-4-14-26-20/h3-14,22,29H,2,15H2,1H3/t22-/m1/s1
InChIKeyMMDSPOXEWRRQKK-JOCHJYFZSA-N
MW459.46 g/mol
LogP4.40
Rot. Bonds7

About (5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione

(5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 41079394) has the molecular formula C25H21N3O6 and a molecular weight of 459.46 g/mol. Its IUPAC name is (5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
PubChem CID41079394
Molecular FormulaC25H21N3O6
Molecular Weight459.46 g/mol
Exact Mass459.14
IUPAC Name(5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
SMILESCCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C25H21N3O6/c1-2-15-34-19-12-8-17(9-13-19)23(29)21-22(16-6-10-18(11-7-16)28(32)33)27(25(31)24(21)30)20-5-3-4-14-26-20/h3-14,22,29H,2,15H2,1H3/t22-/m1/s1
InChIKeyMMDSPOXEWRRQKK-JOCHJYFZSA-N
XLogP4.40
TPSA122.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 54.40
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'}

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Related Compounds

4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 3122184
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 23799895
(4E,5S)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 98324217
(4Z)-5-(3-bromophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 171689306
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 6229800
(4E,5R)-5-(3-chlorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 98374426
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 18811526
(4E,5R)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(3-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione
CID 98189489
(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98318753
(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108595010
(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40846051
(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40588219

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione (CID 41079394) is (5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione is CCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?
The InChIKey is MMDSPOXEWRRQKK-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H21N3O6/c1-2-15-34-19-12-8-17(9-13-19)23(29)21-22(16-6-10-18(11-7-16)28(32)33)27(25(31)24(21)30)20-5-3-4-14-26-20/h3-14,22,29H,2,15H2,1H3/t22-/m1/s1.
What are the key properties of (5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione?
(5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 459.46 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 41079394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).