(4E,5R)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione

C23H24N2O7 — CID 98320898

IUPAC(4E,5R)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H24N2O7/c1-4-5-12-24-20(15-8-11-17(31-2)18(13-15)32-3)19(22(27)23(24)28)21(26)14-6-9-16(10-7-14)25(29)30/h6-11,13,20,26H,4-5,12H2,1-3H3/b21-19+/t20-/m1/s1
InChIKeyLKOOBPHZPHRNII-YDJIHCHBSA-N
MW440.45 g/mol
LogP3.83
Rot. Bonds8

About (4E,5R)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione

(4E,5R)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 98320898) has the molecular formula C23H24N2O7 and a molecular weight of 440.45 g/mol. Its IUPAC name is (4E,5R)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID98320898
Molecular FormulaC23H24N2O7
Molecular Weight440.45 g/mol
Exact Mass440.16
IUPAC Name(4E,5R)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCCCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H24N2O7/c1-4-5-12-24-20(15-8-11-17(31-2)18(13-15)32-3)19(22(27)23(24)28)21(26)14-6-9-16(10-7-14)25(29)30/h6-11,13,20,26H,4-5,12H2,1-3H3/b21-19+/t20-/m1/s1
InChIKeyLKOOBPHZPHRNII-YDJIHCHBSA-N
XLogP3.83
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.83
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

(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 124605782
(4E,5R)-1-butyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98335433
(5R)-1-butyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 40502932
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-butyl-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione
CID 108615148
(4E,5S)-1-butyl-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)pyrrolidine-2,3-dione
CID 98329531
(4Z)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108615173
(5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 27305651
1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 4020954
(4E,5R)-1-hexadecyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98317977
(4Z)-1-[3-(dimethylamino)propyl]-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108611757
(5S)-5-(3,4-dimethoxyphenyl)-1-hexyl-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 7008291
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-hexadecylpyrrolidine-2,3-dione
CID 6250731

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione (CID 98320898) is (4E,5R)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of (4E,5R)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is LKOOBPHZPHRNII-YDJIHCHBSA-N. The full InChI is InChI=1S/C23H24N2O7/c1-4-5-12-24-20(15-8-11-17(31-2)18(13-15)32-3)19(22(27)23(24)28)21(26)14-6-9-16(10-7-14)25(29)30/h6-11,13,20,26H,4-5,12H2,1-3H3/b21-19+/t20-/m1/s1.
What are the key properties of (4E,5R)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
(4E,5R)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 440.45 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98320898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).