(4E)-5-(3-bromophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

C23H24BrNO5 — CID 6169422

IUPAC(4E)-5-(3-bromophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCOC)C2c2cccc(Br)c2)c1
InChIInChI=1S/C23H24BrNO5/c1-3-11-30-18-9-5-7-16(14-18)21(26)19-20(15-6-4-8-17(24)13-15)25(10-12-29-2)23(28)22(19)27/h4-9,13-14,20,26H,3,10-12H2,1-2H3/b21-19+
InChIKeyYIMFHRAGHBGWOF-XUTLUUPISA-N
MW474.35 g/mol
LogP4.31
Rot. Bonds8

About (4E)-5-(3-bromophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

(4E)-5-(3-bromophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (PubChem CID 6169422) has the molecular formula C23H24BrNO5 and a molecular weight of 474.35 g/mol. Its IUPAC name is (4E)-5-(3-bromophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-5-(3-bromophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
PubChem CID6169422
Molecular FormulaC23H24BrNO5
Molecular Weight474.35 g/mol
Exact Mass473.08
IUPAC Name(4E)-5-(3-bromophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
SMILESCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCOC)C2c2cccc(Br)c2)c1
InChIInChI=1S/C23H24BrNO5/c1-3-11-30-18-9-5-7-16(14-18)21(26)19-20(15-6-4-8-17(24)13-15)25(10-12-29-2)23(28)22(19)27/h4-9,13-14,20,26H,3,10-12H2,1-2H3/b21-19+
InChIKeyYIMFHRAGHBGWOF-XUTLUUPISA-N
XLogP4.31
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.35
LogP ≤ 54.31
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

5-(3-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 4631617
4-[hydroxy(phenyl)methylidene]-1-(2-methoxyethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 5153624
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-methoxyethyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 6119546
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108664456
(4E)-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(3-chlorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6169750
4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 4632945
(4Z)-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-(3-methoxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108613551
5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]pyrrolidine-2,3-dione
CID 5157241
5-(3-bromophenyl)-4-[(3-butoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3391464
(4Z)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-propoxyphenyl)-1-propylpyrrolidine-2,3-dione
CID 108664490
(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
CID 6121371
(4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 6169542

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(3-bromophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-5-(3-bromophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione (CID 6169422) is (4E)-5-(3-bromophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-5-(3-bromophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-5-(3-bromophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(CCOC)C2c2cccc(Br)c2)c1.
What is the InChIKey of (4E)-5-(3-bromophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
The InChIKey is YIMFHRAGHBGWOF-XUTLUUPISA-N. The full InChI is InChI=1S/C23H24BrNO5/c1-3-11-30-18-9-5-7-16(14-18)21(26)19-20(15-6-4-8-17(24)13-15)25(10-12-29-2)23(28)22(19)27/h4-9,13-14,20,26H,3,10-12H2,1-2H3/b21-19+.
What are the key properties of (4E)-5-(3-bromophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione?
(4E)-5-(3-bromophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione has a molecular weight of 474.35 g/mol, XLogP of 4.31, 8 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-[hydroxy-(3-propoxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6169422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).