(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione

C25H23N3O5 — CID 108597585

IUPAC(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
SMILESCN(C)CCN1C(=O)C(=O)/C(=C(\O)c2cccc([N+](=O)[O-])c2)C1c1cccc2ccccc12
InChIInChI=1S/C25H23N3O5/c1-26(2)13-14-27-22(20-12-6-8-16-7-3-4-11-19(16)20)21(24(30)25(27)31)23(29)17-9-5-10-18(15-17)28(32)33/h3-12,15,22,29H,13-14H2,1-2H3/b23-21-
InChIKeyAAAZLNUNBCNLRO-LNVKXUELSA-N
MW445.48 g/mol
LogP3.73
Rot. Bonds6

About (4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione

(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione (PubChem CID 108597585) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is (4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
PubChem CID108597585
Molecular FormulaC25H23N3O5
Molecular Weight445.48 g/mol
Exact Mass445.16
IUPAC Name(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
SMILESCN(C)CCN1C(=O)C(=O)/C(=C(\O)c2cccc([N+](=O)[O-])c2)C1c1cccc2ccccc12
InChIInChI=1S/C25H23N3O5/c1-26(2)13-14-27-22(20-12-6-8-16-7-3-4-11-19(16)20)21(24(30)25(27)31)23(29)17-9-5-10-18(15-17)28(32)33/h3-12,15,22,29H,13-14H2,1-2H3/b23-21-
InChIKeyAAAZLNUNBCNLRO-LNVKXUELSA-N
XLogP3.73
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-(dimethylamino)propyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614679
(4Z)-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108641414
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-naphthalen-1-yl-1-propylpyrrolidine-2,3-dione
CID 108637513
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 5345472
(4E)-1-butyl-5-(2-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108645823
(4Z)-1-[3-(dimethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108656492
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6221092
(4E,5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 98323325
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576758
(4E)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(1H-indol-3-yl)-1-pentylpyrrolidine-2,3-dione
CID 108646680
(4Z)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108635106
(4E)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 6170541

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione (CID 108597585) is (4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione is CN(C)CCN1C(=O)C(=O)/C(=C(\O)c2cccc([N+](=O)[O-])c2)C1c1cccc2ccccc12.
What is the InChIKey of (4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione?
The InChIKey is AAAZLNUNBCNLRO-LNVKXUELSA-N. The full InChI is InChI=1S/C25H23N3O5/c1-26(2)13-14-27-22(20-12-6-8-16-7-3-4-11-19(16)20)21(24(30)25(27)31)23(29)17-9-5-10-18(15-17)28(32)33/h3-12,15,22,29H,13-14H2,1-2H3/b23-21-.
What are the key properties of (4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione?
(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione has a molecular weight of 445.48 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108597585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).