(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione

C21H20N2O6 — CID 7395186

IUPAC(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(CCCO)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H20N2O6/c1-13-3-5-15(6-4-13)19(25)17-18(14-7-9-16(10-8-14)23(28)29)22(11-2-12-24)21(27)20(17)26/h3-10,18,24-25H,2,11-12H2,1H3/t18-/m1/s1
InChIKeyXAEMTJCBIBNKGZ-GOSISDBHSA-N
MW396.40 g/mol
LogP2.71
Rot. Bonds6

About (5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione

(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 7395186) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is (5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID7395186
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C(O)=C2C(=O)C(=O)N(CCCO)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C21H20N2O6/c1-13-3-5-15(6-4-13)19(25)17-18(14-7-9-16(10-8-14)23(28)29)22(11-2-12-24)21(27)20(17)26/h3-10,18,24-25H,2,11-12H2,1H3/t18-/m1/s1
InChIKeyXAEMTJCBIBNKGZ-GOSISDBHSA-N
XLogP2.71
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(4E,5S)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98330522
(4E)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 6039801
(4E,5R)-1-butyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98335433
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 98322886
2-[(2R)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]acetic acid
CID 1108917
(4E)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 6157667
4-[(2R,3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 98317654
4-[(2S,3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 98317656
(5S)-5-(4-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-hydroxypropyl)pyrrolidine-2,3-dione
CID 7409371
(4Z)-5-(4-fluorophenyl)-1-(2-hydroxyethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 5349243
(4E,5R)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98329836
1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 3726593

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione (CID 7395186) is (5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione is Cc1ccc(C(O)=C2C(=O)C(=O)N(CCCO)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is XAEMTJCBIBNKGZ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-13-3-5-15(6-4-13)19(25)17-18(14-7-9-16(10-8-14)23(28)29)22(11-2-12-24)21(27)20(17)26/h3-10,18,24-25H,2,11-12H2,1H3/t18-/m1/s1.
What are the key properties of (5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione?
(5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 396.40 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-hydroxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 7395186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).