(4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione

C27H34N2O4 — CID 108651990

IUPAC(4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccccc2C)cc1C(C)C
InChIInChI=1S/C27H34N2O4/c1-7-33-22-13-12-19(16-21(22)17(2)3)25(30)23-24(20-11-9-8-10-18(20)4)29(15-14-28(5)6)27(32)26(23)31/h8-13,16-17,24,30H,7,14-15H2,1-6H3/b25-23+
InChIKeyQGYFYHSHKBQKKP-WJTDDFOZSA-N
MW450.58 g/mol
LogP4.50
Rot. Bonds8

About (4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione

(4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 108651990) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is (4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
PubChem CID108651990
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name(4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccccc2C)cc1C(C)C
InChIInChI=1S/C27H34N2O4/c1-7-33-22-13-12-19(16-21(22)17(2)3)25(30)23-24(20-11-9-8-10-18(20)4)29(15-14-28(5)6)27(32)26(23)31/h8-13,16-17,24,30H,7,14-15H2,1-6H3/b25-23+
InChIKeyQGYFYHSHKBQKKP-WJTDDFOZSA-N
XLogP4.50
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651917
(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 108640315
(4Z)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108660424
(4E)-4-[(3-tert-butyl-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651900
(4Z)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(furan-2-yl)pyrrolidine-2,3-dione
CID 108656529
(4Z)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 108649655
(4E)-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-(4-methylphenyl)pyrrolidine-2,3-dione
CID 108651033
(5S)-1-[3-(dimethylamino)propyl]-5-(2-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 1323323
[4-[(3Z)-1-[2-(dimethylamino)ethyl]-3-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-4,5-dioxopyrrolidin-2-yl]phenyl] acetate
CID 108611115
(4E)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645741
(4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(1-methylindol-3-yl)pyrrolidine-2,3-dione
CID 108605966
(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108652044

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione (CID 108651990) is (4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccccc2C)cc1C(C)C.
What is the InChIKey of (4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is QGYFYHSHKBQKKP-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-7-33-22-13-12-19(16-21(22)17(2)3)25(30)23-24(20-11-9-8-10-18(20)4)29(15-14-28(5)6)27(32)26(23)31/h8-13,16-17,24,30H,7,14-15H2,1-6H3/b25-23+.
What are the key properties of (4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione?
(4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 450.58 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108651990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).