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

C25H28N2O8 — CID 108693517

IUPAC(4Z)-5-(3-ethoxy-4-propan-2-yloxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(/O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCOC)ccc1OC(C)C
InChIInChI=1S/C25H28N2O8/c1-5-34-20-14-17(8-11-19(20)35-15(2)3)22-21(24(29)25(30)26(22)12-13-33-4)23(28)16-6-9-18(10-7-16)27(31)32/h6-11,14-15,22,28H,5,12-13H2,1-4H3/b23-21-
InChIKeyDFEHNKCUKXLJFW-LNVKXUELSA-N
MW484.51 g/mol
LogP3.85
Rot. Bonds10

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

(4Z)-5-(3-ethoxy-4-propan-2-yloxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 108693517) has the molecular formula C25H28N2O8 and a molecular weight of 484.51 g/mol. Its IUPAC name is (4Z)-5-(3-ethoxy-4-propan-2-yloxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-5-(3-ethoxy-4-propan-2-yloxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
PubChem CID108693517
Molecular FormulaC25H28N2O8
Molecular Weight484.51 g/mol
Exact Mass484.18
IUPAC Name(4Z)-5-(3-ethoxy-4-propan-2-yloxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCCOc1cc(C2/C(=C(/O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCOC)ccc1OC(C)C
InChIInChI=1S/C25H28N2O8/c1-5-34-20-14-17(8-11-19(20)35-15(2)3)22-21(24(29)25(30)26(22)12-13-33-4)23(28)16-6-9-18(10-7-16)27(31)32/h6-11,14-15,22,28H,5,12-13H2,1-4H3/b23-21-
InChIKeyDFEHNKCUKXLJFW-LNVKXUELSA-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': '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)-5-(3-ethoxy-4-propan-2-yloxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108693532
(4Z)-5-(3-ethoxy-4-propan-2-yloxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108693519
(4Z)-5-(3-ethoxy-4-methoxyphenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108580744
(4Z)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108693487
(5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 27305651
(5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 40928094
(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 124605782
(4E)-5-(3-ethoxy-4-propan-2-yloxyphenyl)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108693564
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 18811526
(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 40928339
(4E)-5-(3-ethoxy-4-propan-2-yloxyphenyl)-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108693501
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108637089

Frequently Asked Questions

What is the IUPAC name of (4Z)-5-(3-ethoxy-4-propan-2-yloxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-5-(3-ethoxy-4-propan-2-yloxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 108693517) is (4Z)-5-(3-ethoxy-4-propan-2-yloxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-5-(3-ethoxy-4-propan-2-yloxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-5-(3-ethoxy-4-propan-2-yloxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is CCOc1cc(C2/C(=C(/O)c3ccc([N+](=O)[O-])cc3)C(=O)C(=O)N2CCOC)ccc1OC(C)C.
What is the InChIKey of (4Z)-5-(3-ethoxy-4-propan-2-yloxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The InChIKey is DFEHNKCUKXLJFW-LNVKXUELSA-N. The full InChI is InChI=1S/C25H28N2O8/c1-5-34-20-14-17(8-11-19(20)35-15(2)3)22-21(24(29)25(30)26(22)12-13-33-4)23(28)16-6-9-18(10-7-16)27(31)32/h6-11,14-15,22,28H,5,12-13H2,1-4H3/b23-21-.
What are the key properties of (4Z)-5-(3-ethoxy-4-propan-2-yloxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
(4Z)-5-(3-ethoxy-4-propan-2-yloxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(2-methoxyethyl)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 (4Z)-5-(3-ethoxy-4-propan-2-yloxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108693517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).