(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

C23H25N3O6 — CID 108614679

IUPAC(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccccc1C1/C(=C(\O)c2cccc([N+](=O)[O-])c2)C(=O)C(=O)N1CCCN(C)C
InChIInChI=1S/C23H25N3O6/c1-24(2)12-7-13-25-20(17-10-4-5-11-18(17)32-3)19(22(28)23(25)29)21(27)15-8-6-9-16(14-15)26(30)31/h4-6,8-11,14,20,27H,7,12-13H2,1-3H3/b21-19+
InChIKeyPVSVJFFEKDIBSZ-XUTLUUPISA-N
MW439.47 g/mol
LogP2.98
Rot. Bonds8

About (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108614679) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108614679
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Name(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccccc1C1/C(=C(\O)c2cccc([N+](=O)[O-])c2)C(=O)C(=O)N1CCCN(C)C
InChIInChI=1S/C23H25N3O6/c1-24(2)12-7-13-25-20(17-10-4-5-11-18(17)32-3)19(22(28)23(25)29)21(27)15-8-6-9-16(14-15)26(30)31/h4-6,8-11,14,20,27H,7,12-13H2,1-3H3/b21-19+
InChIKeyPVSVJFFEKDIBSZ-XUTLUUPISA-N
XLogP2.98
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 52.98
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

(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614676
(4E,5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 5456233
(4E,5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 5456234
(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108597585
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methoxypropyl)-5-(2-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108585891
(4Z)-1-[3-(dimethylamino)propyl]-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108656492
(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 27885364
(4Z)-1-[2-(dimethylamino)ethyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614725
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651961
(4E)-1-butyl-5-(2-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108645823
1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 4157921
1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 2917471

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (CID 108614679) is (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccccc1C1/C(=C(\O)c2cccc([N+](=O)[O-])c2)C(=O)C(=O)N1CCCN(C)C.
What is the InChIKey of (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is PVSVJFFEKDIBSZ-XUTLUUPISA-N. The full InChI is InChI=1S/C23H25N3O6/c1-24(2)12-7-13-25-20(17-10-4-5-11-18(17)32-3)19(22(28)23(25)29)21(27)15-8-6-9-16(14-15)26(30)31/h4-6,8-11,14,20,27H,7,12-13H2,1-3H3/b21-19+.
What are the key properties of (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 439.47 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108614679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).