(4E)-1-(3-bromophenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione

C24H17BrClNO4 — CID 108678233

IUPAC(4E)-1-(3-bromophenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2cccc(Br)c2)C1c1ccccc1
InChIInChI=1S/C24H17BrClNO4/c1-31-19-11-10-16(26)13-18(19)22(28)20-21(14-6-3-2-4-7-14)27(24(30)23(20)29)17-9-5-8-15(25)12-17/h2-13,21,28H,1H3/b22-20+
InChIKeyZASLRRIDGVAAHC-LSDHQDQOSA-N
MW498.76 g/mol
LogP5.74
Rot. Bonds4

About (4E)-1-(3-bromophenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione

(4E)-1-(3-bromophenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 108678233) has the molecular formula C24H17BrClNO4 and a molecular weight of 498.76 g/mol. Its IUPAC name is (4E)-1-(3-bromophenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(3-bromophenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID108678233
Molecular FormulaC24H17BrClNO4
Molecular Weight498.76 g/mol
Exact Mass497.00
IUPAC Name(4E)-1-(3-bromophenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2cccc(Br)c2)C1c1ccccc1
InChIInChI=1S/C24H17BrClNO4/c1-31-19-11-10-16(26)13-18(19)22(28)20-21(14-6-3-2-4-7-14)27(24(30)23(20)29)17-9-5-8-15(25)12-17/h2-13,21,28H,1H3/b22-20+
InChIKeyZASLRRIDGVAAHC-LSDHQDQOSA-N
XLogP5.74
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.76
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108639005
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-phenylpyrrolidine-2,3-dione
CID 108638068
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108597978
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-diethoxyphenyl)-5-phenylpyrrolidine-2,3-dione
CID 108677798
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-phenylpyrrolidine-2,3-dione
CID 108580952
4-[(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzonitrile
CID 108639433
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 108644868
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 108711688
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606074
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578585
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,4-difluorophenyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108604769
(4E)-1-(3-bromophenyl)-4-[(3,5-dichloro-2-methoxyphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108674165

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(3-bromophenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(3-bromophenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione (CID 108678233) is (4E)-1-(3-bromophenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(3-bromophenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(3-bromophenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione is COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2cccc(Br)c2)C1c1ccccc1.
What is the InChIKey of (4E)-1-(3-bromophenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is ZASLRRIDGVAAHC-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H17BrClNO4/c1-31-19-11-10-16(26)13-18(19)22(28)20-21(14-6-3-2-4-7-14)27(24(30)23(20)29)17-9-5-8-15(25)12-17/h2-13,21,28H,1H3/b22-20+.
What are the key properties of (4E)-1-(3-bromophenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione?
(4E)-1-(3-bromophenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 498.76 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(3-bromophenyl)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 108678233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).