(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione

C20H18N2O7 — CID 108646936

IUPAC(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(\O)c2ccc([N+](=O)[O-])cc2)C1c1cccc(O)c1
InChIInChI=1S/C20H18N2O7/c1-29-10-9-21-17(13-3-2-4-15(23)11-13)16(19(25)20(21)26)18(24)12-5-7-14(8-6-12)22(27)28/h2-8,11,17,23-24H,9-10H2,1H3/b18-16-
InChIKeyRBRGBLCWGFGYHC-VLGSPTGOSA-N
MW398.37 g/mol
LogP2.37
Rot. Bonds6

About (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 108646936) has the molecular formula C20H18N2O7 and a molecular weight of 398.37 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
PubChem CID108646936
Molecular FormulaC20H18N2O7
Molecular Weight398.37 g/mol
Exact Mass398.11
IUPAC Name(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCOCCN1C(=O)C(=O)/C(=C(\O)c2ccc([N+](=O)[O-])cc2)C1c1cccc(O)c1
InChIInChI=1S/C20H18N2O7/c1-29-10-9-21-17(13-3-2-4-15(23)11-13)16(19(25)20(21)26)18(24)12-5-7-14(8-6-12)22(27)28/h2-8,11,17,23-24H,9-10H2,1H3/b18-16-
InChIKeyRBRGBLCWGFGYHC-VLGSPTGOSA-N
XLogP2.37
TPSA130.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 52.37
H-Bond Donors ≤ 52
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)-1-[2-(2-hydroxyethoxy)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 41081441
(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-hydroxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 124605576
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108637089
N,N-diethyl-4-[(E)-hydroxy-[(2S)-2-(3-hydroxyphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide
CID 98367643
N,N-diethyl-4-[hydroxy-[2-(3-hydroxyphenyl)-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]benzenesulfonamide
CID 2923610
(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 40928339
4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 2908305
(4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 126477588
(5S)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 40909683
(5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 27305651
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 98366822
4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 4698722

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 108646936) is (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(\O)c2ccc([N+](=O)[O-])cc2)C1c1cccc(O)c1.
What is the InChIKey of (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The InChIKey is RBRGBLCWGFGYHC-VLGSPTGOSA-N. The full InChI is InChI=1S/C20H18N2O7/c1-29-10-9-21-17(13-3-2-4-15(23)11-13)16(19(25)20(21)26)18(24)12-5-7-14(8-6-12)22(27)28/h2-8,11,17,23-24H,9-10H2,1H3/b18-16-.
What are the key properties of (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 398.37 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-hydroxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108646936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).