[4-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

C26H20N2O8 — CID 108687455

IUPAC[4-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)C2c2ccc(OC(C)=O)cc2)c1
InChIInChI=1S/C26H20N2O8/c1-15(29)36-20-12-8-16(9-13-20)23-22(24(30)17-6-10-18(11-7-17)28(33)34)25(31)26(32)27(23)19-4-3-5-21(14-19)35-2/h3-14,23,30H,1-2H3/b24-22+
InChIKeyXCPXMPPENTZVNA-ZNTNEXAZSA-N
MW488.45 g/mol
LogP4.16
Rot. Bonds6

About [4-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate

[4-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (PubChem CID 108687455) has the molecular formula C26H20N2O8 and a molecular weight of 488.45 g/mol. Its IUPAC name is [4-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
PubChem CID108687455
Molecular FormulaC26H20N2O8
Molecular Weight488.45 g/mol
Exact Mass488.12
IUPAC Name[4-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
SMILESCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)C2c2ccc(OC(C)=O)cc2)c1
InChIInChI=1S/C26H20N2O8/c1-15(29)36-20-12-8-16(9-13-20)23-22(24(30)17-6-10-18(11-7-17)28(33)34)25(31)26(32)27(23)19-4-3-5-21(14-19)35-2/h3-14,23,30H,1-2H3/b24-22+
InChIKeyXCPXMPPENTZVNA-ZNTNEXAZSA-N
XLogP4.16
TPSA136.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.45
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-1-phenylpyrrolidine-2,3-dione
CID 98327440
(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1,5-bis(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 41015734
methyl 3-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108666629
[4-[(3E)-3-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687450
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677139
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108698638
(5S)-4-[hydroxy(phenyl)methylidene]-1-(3-methoxyphenyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 1119656
[4-[(3E)-3-[hydroxy-(4-methoxy-2,5-dimethylphenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687499
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108688847
[4-[(3Z)-1-(3,4-dimethylphenyl)-3-[hydroxy-(3-nitrophenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108687804
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 108666194
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108582234

Frequently Asked Questions

What is the IUPAC name of [4-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The IUPAC name of [4-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate (CID 108687455) is [4-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The canonical SMILES for [4-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is COc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)C2c2ccc(OC(C)=O)cc2)c1.
What is the InChIKey of [4-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
The InChIKey is XCPXMPPENTZVNA-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H20N2O8/c1-15(29)36-20-12-8-16(9-13-20)23-22(24(30)17-6-10-18(11-7-17)28(33)34)25(31)26(32)27(23)19-4-3-5-21(14-19)35-2/h3-14,23,30H,1-2H3/b24-22+.
What are the key properties of [4-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate?
[4-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate has a molecular weight of 488.45 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3E)-3-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-methoxyphenyl)-4,5-dioxopyrrolidin-2-yl]phenyl] acetate is sourced from PubChem (CID 108687455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).