(4E)-5-(3-bromophenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione

C25H29BrN2O4 — CID 18811740

IUPAC(4E)-5-(3-bromophenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cccc(Br)c2)cc1
InChIInChI=1S/C25H29BrN2O4/c1-4-5-15-32-20-11-9-17(10-12-20)23(29)21-22(18-7-6-8-19(26)16-18)28(14-13-27(2)3)25(31)24(21)30/h6-12,16,22,29H,4-5,13-15H2,1-3H3/b23-21+
InChIKeyKRCVCYBVFHHVPB-XTQSDGFTSA-N
MW501.42 g/mol
LogP4.61
Rot. Bonds9

About (4E)-5-(3-bromophenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione

(4E)-5-(3-bromophenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione (PubChem CID 18811740) has the molecular formula C25H29BrN2O4 and a molecular weight of 501.42 g/mol. Its IUPAC name is (4E)-5-(3-bromophenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(3-bromophenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
PubChem CID18811740
Molecular FormulaC25H29BrN2O4
Molecular Weight501.42 g/mol
Exact Mass500.13
IUPAC Name(4E)-5-(3-bromophenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
SMILESCCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cccc(Br)c2)cc1
InChIInChI=1S/C25H29BrN2O4/c1-4-5-15-32-20-11-9-17(10-12-20)23(29)21-22(18-7-6-8-19(26)16-18)28(14-13-27(2)3)25(31)24(21)30/h6-12,16,22,29H,4-5,13-15H2,1-3H3/b23-21+
InChIKeyKRCVCYBVFHHVPB-XTQSDGFTSA-N
XLogP4.61
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.42
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(3-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 2926129
(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 40904934
5-(3-bromophenyl)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 3965598
(5R)-5-(3-bromophenyl)-4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 40922469
5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione
CID 5157241
(4E)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
CID 6122520
1-[2-(dimethylamino)ethyl]-4-[hydroxy(phenyl)methylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
CID 4628021
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 6292350
1-[2-(dimethylamino)ethyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-pentoxyphenyl)pyrrolidine-2,3-dione
CID 4634526
(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 40969497
4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 3959577
(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 18811793

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(3-bromophenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(3-bromophenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione (CID 18811740) is (4E)-5-(3-bromophenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(3-bromophenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(3-bromophenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione is CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2cccc(Br)c2)cc1.
What is the InChIKey of (4E)-5-(3-bromophenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione?
The InChIKey is KRCVCYBVFHHVPB-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H29BrN2O4/c1-4-5-15-32-20-11-9-17(10-12-20)23(29)21-22(18-7-6-8-19(26)16-18)28(14-13-27(2)3)25(31)24(21)30/h6-12,16,22,29H,4-5,13-15H2,1-3H3/b23-21+.
What are the key properties of (4E)-5-(3-bromophenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione?
(4E)-5-(3-bromophenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione has a molecular weight of 501.42 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-(3-bromophenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 18811740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).