(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methoxypropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C24H26N2O7 — CID 108586152

IUPAC(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methoxypropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)/C(=C(\O)c2cccc([N+](=O)[O-])c2)C1c1ccc(OC(C)C)cc1
InChIInChI=1S/C24H26N2O7/c1-15(2)33-19-10-8-16(9-11-19)21-20(23(28)24(29)25(21)12-5-13-32-3)22(27)17-6-4-7-18(14-17)26(30)31/h4,6-11,14-15,21,27H,5,12-13H2,1-3H3/b22-20-
InChIKeyXQSBJAIUCMQBCS-XDOYNYLZSA-N
MW454.48 g/mol
LogP3.84
Rot. Bonds9

About (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methoxypropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methoxypropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108586152) has the molecular formula C24H26N2O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methoxypropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methoxypropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
PubChem CID108586152
Molecular FormulaC24H26N2O7
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Name(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methoxypropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
SMILESCOCCCN1C(=O)C(=O)/C(=C(\O)c2cccc([N+](=O)[O-])c2)C1c1ccc(OC(C)C)cc1
InChIInChI=1S/C24H26N2O7/c1-15(2)33-19-10-8-16(9-11-19)21-20(23(28)24(29)25(21)12-5-13-32-3)22(27)17-6-4-7-18(14-17)26(30)31/h4,6-11,14-15,21,27H,5,12-13H2,1-3H3/b22-20-
InChIKeyXQSBJAIUCMQBCS-XDOYNYLZSA-N
XLogP3.84
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108576829
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methoxypropyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108634665
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methoxypropyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108585891
(5R)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-phenyl-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 124605573
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108612535
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108720714
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
(5R)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxypropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 7349163
(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108690125
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586119
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3-methoxypropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586121

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methoxypropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methoxypropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108586152) is (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methoxypropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methoxypropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methoxypropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)/C(=C(\O)c2cccc([N+](=O)[O-])c2)C1c1ccc(OC(C)C)cc1.
What is the InChIKey of (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methoxypropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is XQSBJAIUCMQBCS-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H26N2O7/c1-15(2)33-19-10-8-16(9-11-19)21-20(23(28)24(29)25(21)12-5-13-32-3)22(27)17-6-4-7-18(14-17)26(30)31/h4,6-11,14-15,21,27H,5,12-13H2,1-3H3/b22-20-.
What are the key properties of (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methoxypropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methoxypropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 454.48 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methoxypropyl)-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108586152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).