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

C25H30N2O5 — CID 6122252

IUPAC(4E)-1-[3-(dimethylamino)propyl]-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCOc1cccc(C2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN(C)C)c1
InChIInChI=1S/C25H30N2O5/c1-5-32-20-9-6-8-18(16-20)22-21(23(28)17-10-12-19(31-4)13-11-17)24(29)25(30)27(22)15-7-14-26(2)3/h6,8-13,16,22,28H,5,7,14-15H2,1-4H3/b23-21+
InChIKeyUQJMCGYWQHCKSA-XTQSDGFTSA-N
MW438.52 g/mol
LogP3.47
Rot. Bonds9

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

(4E)-1-[3-(dimethylamino)propyl]-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 6122252) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is (4E)-1-[3-(dimethylamino)propyl]-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[3-(dimethylamino)propyl]-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID6122252
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name(4E)-1-[3-(dimethylamino)propyl]-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCOc1cccc(C2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN(C)C)c1
InChIInChI=1S/C25H30N2O5/c1-5-32-20-9-6-8-18(16-20)22-21(23(28)17-10-12-19(31-4)13-11-17)24(29)25(30)27(22)15-7-14-26(2)3/h6,8-13,16,22,28H,5,7,14-15H2,1-4H3/b23-21+
InChIKeyUQJMCGYWQHCKSA-XTQSDGFTSA-N
XLogP3.47
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.47
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'}

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Related Compounds

(4E,5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 40922382
(4Z)-1-[3-(dimethylamino)propyl]-5-(3-ethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 108596617
(4E)-1-[3-(dimethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6120901
(4E,5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 40898596
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108596613
(4E)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6118249
(4E,5S)-5-(3,4-diethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98378489
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 1324995
(5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 1324996
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6122520
(4Z)-1-[3-(dimethylamino)propyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6053091
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108596619

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[3-(dimethylamino)propyl]-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-[3-(dimethylamino)propyl]-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 6122252) is (4E)-1-[3-(dimethylamino)propyl]-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[3-(dimethylamino)propyl]-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[3-(dimethylamino)propyl]-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCOc1cccc(C2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN(C)C)c1.
What is the InChIKey of (4E)-1-[3-(dimethylamino)propyl]-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is UQJMCGYWQHCKSA-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-5-32-20-9-6-8-18(16-20)22-21(23(28)17-10-12-19(31-4)13-11-17)24(29)25(30)27(22)15-7-14-26(2)3/h6,8-13,16,22,28H,5,7,14-15H2,1-4H3/b23-21+.
What are the key properties of (4E)-1-[3-(dimethylamino)propyl]-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
(4E)-1-[3-(dimethylamino)propyl]-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 438.52 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[3-(dimethylamino)propyl]-5-(3-ethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6122252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).