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

C25H29N3O7 — CID 108690056

IUPAC(4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccc([N+](=O)[O-])c2)C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H29N3O7/c1-5-26(6-2)12-13-27-22(16-10-11-19(34-3)20(15-16)35-4)21(24(30)25(27)31)23(29)17-8-7-9-18(14-17)28(32)33/h7-11,14-15,22,29H,5-6,12-13H2,1-4H3/b23-21+
InChIKeyPLMJOXQQKFSHOO-XTQSDGFTSA-N
MW483.52 g/mol
LogP3.38
Rot. Bonds10

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

(4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108690056) has the molecular formula C25H29N3O7 and a molecular weight of 483.52 g/mol. Its IUPAC name is (4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108690056
Molecular FormulaC25H29N3O7
Molecular Weight483.52 g/mol
Exact Mass483.20
IUPAC Name(4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccc([N+](=O)[O-])c2)C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H29N3O7/c1-5-26(6-2)12-13-27-22(16-10-11-19(34-3)20(15-16)35-4)21(24(30)25(27)31)23(29)17-8-7-9-18(14-17)28(32)33/h7-11,14-15,22,29H,5-6,12-13H2,1-4H3/b23-21+
InChIKeyPLMJOXQQKFSHOO-XTQSDGFTSA-N
XLogP3.38
TPSA122.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.38
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

(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576758
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108635106
(4Z)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-propylpyrrolidine-2,3-dione
CID 108664063
(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108690125
(4E,5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 98330995
(4E)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-[(2-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108700692
1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 2918279
(5S)-1-[2-(diethylamino)ethyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 27301927
1-[2-(diethylamino)ethyl]-4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 3264398
(4E,5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 98329861
(4Z,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6344278
(4Z)-1-[2-(diethylamino)ethyl]-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108620260

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione (CID 108690056) is (4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccc([N+](=O)[O-])c2)C1c1ccc(OC)c(OC)c1.
What is the InChIKey of (4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is PLMJOXQQKFSHOO-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H29N3O7/c1-5-26(6-2)12-13-27-22(16-10-11-19(34-3)20(15-16)35-4)21(24(30)25(27)31)23(29)17-8-7-9-18(14-17)28(32)33/h7-11,14-15,22,29H,5-6,12-13H2,1-4H3/b23-21+.
What are the key properties of (4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione?
(4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 483.52 g/mol, XLogP of 3.38, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108690056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).