(4Z)-1-[2-(diethylamino)ethyl]-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione

C25H29N3O8 — CID 108695980

IUPAC(4Z)-1-[2-(diethylamino)ethyl]-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)cc2OC)C1c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C25H29N3O8/c1-5-26(6-2)11-12-27-22(15-7-10-19(29)18(13-15)28(33)34)21(24(31)25(27)32)23(30)17-9-8-16(35-3)14-20(17)36-4/h7-10,13-14,22,29-30H,5-6,11-12H2,1-4H3/b23-21-
InChIKeyLNOOOMTVABIHPD-LNVKXUELSA-N
MW499.52 g/mol
LogP3.08
Rot. Bonds10

About (4Z)-1-[2-(diethylamino)ethyl]-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione

(4Z)-1-[2-(diethylamino)ethyl]-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 108695980) has the molecular formula C25H29N3O8 and a molecular weight of 499.52 g/mol. Its IUPAC name is (4Z)-1-[2-(diethylamino)ethyl]-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[2-(diethylamino)ethyl]-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID108695980
Molecular FormulaC25H29N3O8
Molecular Weight499.52 g/mol
Exact Mass499.20
IUPAC Name(4Z)-1-[2-(diethylamino)ethyl]-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)cc2OC)C1c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C25H29N3O8/c1-5-26(6-2)11-12-27-22(15-7-10-19(29)18(13-15)28(33)34)21(24(31)25(27)32)23(30)17-9-8-16(35-3)14-20(17)36-4/h7-10,13-14,22,29-30H,5-6,11-12H2,1-4H3/b23-21-
InChIKeyLNOOOMTVABIHPD-LNVKXUELSA-N
XLogP3.08
TPSA142.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione
CID 108695975
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-methoxy-3,5-dimethylphenyl)methylidene]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione
CID 108695974
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 28593191
(4E,5S)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 5448017
[3-[(3E)-1-[2-(diethylamino)ethyl]-3-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108696763
(4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108690039
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione
CID 108695988
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)-1-propylpyrrolidine-2,3-dione
CID 108648932
(4Z)-5-(3-chloro-4-hydroxyphenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 108597149
(4E)-4-[(5-fluoro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)-1-propylpyrrolidine-2,3-dione
CID 108648994
(5R)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-hydroxy-5-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 28838388
(5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(2-hydroxy-4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 28837895

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[2-(diethylamino)ethyl]-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[2-(diethylamino)ethyl]-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione (CID 108695980) is (4Z)-1-[2-(diethylamino)ethyl]-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[2-(diethylamino)ethyl]-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[2-(diethylamino)ethyl]-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2ccc(OC)cc2OC)C1c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of (4Z)-1-[2-(diethylamino)ethyl]-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is LNOOOMTVABIHPD-LNVKXUELSA-N. The full InChI is InChI=1S/C25H29N3O8/c1-5-26(6-2)11-12-27-22(15-7-10-19(29)18(13-15)28(33)34)21(24(31)25(27)32)23(30)17-9-8-16(35-3)14-20(17)36-4/h7-10,13-14,22,29-30H,5-6,11-12H2,1-4H3/b23-21-.
What are the key properties of (4Z)-1-[2-(diethylamino)ethyl]-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione?
(4Z)-1-[2-(diethylamino)ethyl]-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 499.52 g/mol, XLogP of 3.08, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[2-(diethylamino)ethyl]-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108695980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).