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

C27H33BrN2O4 — CID 5157241

IUPAC5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione
SMILESCCCCOc1cccc(C(O)=C2C(=O)C(=O)N(CCN(CC)CC)C2c2cccc(Br)c2)c1
InChIInChI=1S/C27H33BrN2O4/c1-4-7-16-34-22-13-9-11-20(18-22)25(31)23-24(19-10-8-12-21(28)17-19)30(27(33)26(23)32)15-14-29(5-2)6-3/h8-13,17-18,24,31H,4-7,14-16H2,1-3H3
InChIKeyTZKIEWGNWKFGBY-UHFFFAOYSA-N
MW529.48 g/mol
LogP5.39
Rot. Bonds11

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

5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione (PubChem CID 5157241) has the molecular formula C27H33BrN2O4 and a molecular weight of 529.48 g/mol. Its IUPAC name is 5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione
PubChem CID5157241
Molecular FormulaC27H33BrN2O4
Molecular Weight529.48 g/mol
Exact Mass528.16
IUPAC Name5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione
SMILESCCCCOc1cccc(C(O)=C2C(=O)C(=O)N(CCN(CC)CC)C2c2cccc(Br)c2)c1
InChIInChI=1S/C27H33BrN2O4/c1-4-7-16-34-22-13-9-11-20(18-22)25(31)23-24(19-10-8-12-21(28)17-19)30(27(33)26(23)32)15-14-29(5-2)6-3/h8-13,17-18,24,31H,4-7,14-16H2,1-3H3
InChIKeyTZKIEWGNWKFGBY-UHFFFAOYSA-N
XLogP5.39
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.48
LogP ≤ 55.39
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)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3391464
5-(4-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]pyrrolidine-2,3-dione
CID 5117833
4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 5163710
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione
CID 5157238
(4E)-5-(3-bromophenyl)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]pyrrolidine-2,3-dione
CID 18811740
(4E)-5-(3-bromophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6169422
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 6287531
(4E)-5-(3-bromophenyl)-1-[2-(diethylamino)ethyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 18812028
(4E)-5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6171558
(4E,5R)-1-[2-(diethylamino)ethyl]-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 40977616
(4E)-5-(3-bromophenyl)-1-[3-(dimethylamino)propyl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 6120771
5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 3349270

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione?
The IUPAC name of 5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione (CID 5157241) is 5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione?
The canonical SMILES for 5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione is CCCCOc1cccc(C(O)=C2C(=O)C(=O)N(CCN(CC)CC)C2c2cccc(Br)c2)c1.
What is the InChIKey of 5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione?
The InChIKey is TZKIEWGNWKFGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrN2O4/c1-4-7-16-34-22-13-9-11-20(18-22)25(31)23-24(19-10-8-12-21(28)17-19)30(27(33)26(23)32)15-14-29(5-2)6-3/h8-13,17-18,24,31H,4-7,14-16H2,1-3H3.
What are the key properties of 5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione?
5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione has a molecular weight of 529.48 g/mol, XLogP of 5.39, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 5157241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).