(4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione;oxalic acid

C26H29FN2O8 — CID 171700270

IUPAC(4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione;oxalic acid
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccc(F)cc2)cc1C.O=C(O)C(=O)O
InChIInChI=1S/C24H27FN2O4.C2H2O4/c1-5-31-19-11-8-17(14-15(19)2)22(28)20-21(16-6-9-18(25)10-7-16)27(13-12-26(3)4)24(30)23(20)29;3-1(4)2(5)6/h6-11,14,21,28H,5,12-13H2,1-4H3;(H,3,4)(H,5,6)/b22-20+;
InChIKeyYDFQYOXCTCMPQS-QPNALZDCSA-N
MW516.52 g/mol
LogP2.67
Rot. Bonds7

About (4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione;oxalic acid

(4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione;oxalic acid (PubChem CID 171700270) has the molecular formula C26H29FN2O8 and a molecular weight of 516.52 g/mol. Its IUPAC name is (4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione;oxalic acid.

Molecular Properties

Compound Name(4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione;oxalic acid
PubChem CID171700270
Molecular FormulaC26H29FN2O8
Molecular Weight516.52 g/mol
Exact Mass516.19
IUPAC Name(4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione;oxalic acid
SMILESCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccc(F)cc2)cc1C.O=C(O)C(=O)O
InChIInChI=1S/C24H27FN2O4.C2H2O4/c1-5-31-19-11-8-17(14-15(19)2)22(28)20-21(16-6-9-18(25)10-7-16)27(13-12-26(3)4)24(30)23(20)29;3-1(4)2(5)6/h6-11,14,21,28H,5,12-13H2,1-4H3;(H,3,4)(H,5,6)/b22-20+;
InChIKeyYDFQYOXCTCMPQS-QPNALZDCSA-N
XLogP2.67
TPSA144.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 52.67
H-Bond Donors ≤ 53
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'}

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Related Compounds

(5S)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 1159071
1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 2911384
4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 3760740
(5S)-1-[2-(dimethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 1159084
(4Z)-5-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 126477622
(4Z)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 6051435
(4E,5R)-1-[2-(dimethylamino)ethyl]-5-(4-fluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98350258
(4Z)-1-[2-(dimethylamino)ethyl]-5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108585436
(4Z)-1-[3-(dimethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108617554
(4Z)-1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108635605
1-[3-(dimethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3148633
(5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 1289044

Frequently Asked Questions

What is the IUPAC name of (4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione;oxalic acid?
The IUPAC name of (4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione;oxalic acid (CID 171700270) is (4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione;oxalic acid.
What is the SMILES notation for (4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione;oxalic acid?
The canonical SMILES for (4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione;oxalic acid is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccc(F)cc2)cc1C.O=C(O)C(=O)O.
What is the InChIKey of (4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione;oxalic acid?
The InChIKey is YDFQYOXCTCMPQS-QPNALZDCSA-N. The full InChI is InChI=1S/C24H27FN2O4.C2H2O4/c1-5-31-19-11-8-17(14-15(19)2)22(28)20-21(16-6-9-18(25)10-7-16)27(13-12-26(3)4)24(30)23(20)29;3-1(4)2(5)6/h6-11,14,21,28H,5,12-13H2,1-4H3;(H,3,4)(H,5,6)/b22-20+;.
What are the key properties of (4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione;oxalic acid?
(4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione;oxalic acid has a molecular weight of 516.52 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione;oxalic acid is sourced from PubChem (CID 171700270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).