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

C25H28N2O8 — CID 124605782

IUPAC(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
SMILESCOc1ccc([C@@H]2C(=C(O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCCOC(C)C)cc1OC
InChIInChI=1S/C25H28N2O8/c1-15(2)35-13-5-12-26-22(17-8-11-19(33-3)20(14-17)34-4)21(24(29)25(26)30)23(28)16-6-9-18(10-7-16)27(31)32/h6-11,14-15,22,28H,5,12-13H2,1-4H3/t22-/m1/s1
InChIKeySTHZWWJXPBXMIX-JOCHJYFZSA-N
MW484.51 g/mol
LogP3.85
Rot. Bonds10

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

(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione (PubChem CID 124605782) has the molecular formula C25H28N2O8 and a molecular weight of 484.51 g/mol. Its IUPAC name is (5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
PubChem CID124605782
Molecular FormulaC25H28N2O8
Molecular Weight484.51 g/mol
Exact Mass484.18
IUPAC Name(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
SMILESCOc1ccc([C@@H]2C(=C(O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCCOC(C)C)cc1OC
InChIInChI=1S/C25H28N2O8/c1-15(2)35-13-5-12-26-22(17-8-11-19(33-3)20(14-17)34-4)21(24(29)25(26)30)23(28)16-6-9-18(10-7-16)27(31)32/h6-11,14-15,22,28H,5,12-13H2,1-4H3/t22-/m1/s1
InChIKeySTHZWWJXPBXMIX-JOCHJYFZSA-N
XLogP3.85
TPSA128.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108690125
(4E,5R)-1-butyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 98320898
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3,4-dimethoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 124605787
(4Z)-5-(3,4-dimethoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108690111
(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 124605576
(5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 27305651
(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108704901
(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 6045567
4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 3689429
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108576829
(4Z)-1-[3-(dimethylamino)propyl]-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108611757
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108612554

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione (CID 124605782) is (5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione is COc1ccc([C@@H]2C(=C(O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCCOC(C)C)cc1OC.
What is the InChIKey of (5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
The InChIKey is STHZWWJXPBXMIX-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H28N2O8/c1-15(2)35-13-5-12-26-22(17-8-11-19(33-3)20(14-17)34-4)21(24(29)25(26)30)23(28)16-6-9-18(10-7-16)27(31)32/h6-11,14-15,22,28H,5,12-13H2,1-4H3/t22-/m1/s1.
What are the key properties of (5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione?
(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione has a molecular weight of 484.51 g/mol, XLogP of 3.85, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 124605782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).