(4E)-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione

C26H32N2O5 — CID 6171262

IUPAC(4E)-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OCC
InChIInChI=1S/C26H32N2O5/c1-6-32-20-13-12-19(16-21(20)33-7-2)23-22(24(29)18-10-8-17(3)9-11-18)25(30)26(31)28(23)15-14-27(4)5/h8-13,16,23,29H,6-7,14-15H2,1-5H3/b24-22+
InChIKeyCKEBNFLMOVJYNP-ZNTNEXAZSA-N
MW452.55 g/mol
LogP3.78
Rot. Bonds9

About (4E)-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 6171262) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is (4E)-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID6171262
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name(4E)-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCOc1ccc(C2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OCC
InChIInChI=1S/C26H32N2O5/c1-6-32-20-13-12-19(16-21(20)33-7-2)23-22(24(29)18-10-8-17(3)9-11-18)25(30)26(31)28(23)15-14-27(4)5/h8-13,16,23,29H,6-7,14-15H2,1-5H3/b24-22+
InChIKeyCKEBNFLMOVJYNP-ZNTNEXAZSA-N
XLogP3.78
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.78
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

1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3416762
1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3414465
(5S)-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 41007789
(5R)-1-[3-(dimethylamino)propyl]-5-(3-ethoxy-4-prop-2-enoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 27304879
1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-propoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3474216
(4E,5R)-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 40994322
(4Z)-1-[2-(dimethylamino)ethyl]-5-(4-ethoxy-3-methoxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6177203
(5S)-5-(3,4-diethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 40838736
(4E)-5-(4-butoxy-3-methoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6135524
5-(4-butoxy-3-ethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 4629874
(4E,5S)-5-(3,4-diethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98378489
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6169977

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (CID 6171262) is (4E)-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is CCOc1ccc(C2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)cc1OCC.
What is the InChIKey of (4E)-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is CKEBNFLMOVJYNP-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-6-32-20-13-12-19(16-21(20)33-7-2)23-22(24(29)18-10-8-17(3)9-11-18)25(30)26(31)28(23)15-14-27(4)5/h8-13,16,23,29H,6-7,14-15H2,1-5H3/b24-22+.
What are the key properties of (4E)-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?
(4E)-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 452.55 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(3,4-diethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6171262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).