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

C24H27N3O6 — CID 108576758

IUPAC(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2cccc([N+](=O)[O-])c2)C1c1ccc(OC)cc1
InChIInChI=1S/C24H27N3O6/c1-4-25(5-2)13-14-26-21(16-9-11-19(33-3)12-10-16)20(23(29)24(26)30)22(28)17-7-6-8-18(15-17)27(31)32/h6-12,15,21,28H,4-5,13-14H2,1-3H3/b22-20-
InChIKeyOAKDCGDEMNQJFJ-XDOYNYLZSA-N
MW453.50 g/mol
LogP3.37
Rot. Bonds9

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

(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108576758) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is (4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108576758
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Name(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2cccc([N+](=O)[O-])c2)C1c1ccc(OC)cc1
InChIInChI=1S/C24H27N3O6/c1-4-25(5-2)13-14-26-21(16-9-11-19(33-3)12-10-16)20(23(29)24(26)30)22(28)17-7-6-8-18(15-17)27(31)32/h6-12,15,21,28H,4-5,13-14H2,1-3H3/b22-20-
InChIKeyOAKDCGDEMNQJFJ-XDOYNYLZSA-N
XLogP3.37
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108690056
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108635106
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 981447
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108576829
(4E,5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 98330995
(5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 28593191
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576776
4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 5163710
(4E,5S)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 98329861
(5R)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 27304307
1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 2918279
(4Z,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6344278

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108576758) is (4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is CCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2cccc([N+](=O)[O-])c2)C1c1ccc(OC)cc1.
What is the InChIKey of (4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is OAKDCGDEMNQJFJ-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-4-25(5-2)13-14-26-21(16-9-11-19(33-3)12-10-16)20(23(29)24(26)30)22(28)17-7-6-8-18(15-17)27(31)32/h6-12,15,21,28H,4-5,13-14H2,1-3H3/b22-20-.
What are the key properties of (4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 453.50 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108576758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).