(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione

C25H19BrFNO5 — CID 108602614

IUPAC(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(Br)c3)C2c2ccccc2F)c1
InChIInChI=1S/C25H19BrFNO5/c1-32-16-7-5-6-15(13-16)28-22(17-8-3-4-9-19(17)27)21(24(30)25(28)31)23(29)14-10-11-20(33-2)18(26)12-14/h3-13,22,29H,1-2H3/b23-21+
InChIKeyYUXFVQTXFVGALQ-XTQSDGFTSA-N
MW512.33 g/mol
LogP5.23
Rot. Bonds5

About (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108602614) has the molecular formula C25H19BrFNO5 and a molecular weight of 512.33 g/mol. Its IUPAC name is (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID108602614
Molecular FormulaC25H19BrFNO5
Molecular Weight512.33 g/mol
Exact Mass511.04
IUPAC Name(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(Br)c3)C2c2ccccc2F)c1
InChIInChI=1S/C25H19BrFNO5/c1-32-16-7-5-6-15(13-16)28-22(17-8-3-4-9-19(17)27)21(24(30)25(28)31)23(29)14-10-11-20(33-2)18(26)12-14/h3-13,22,29H,1-2H3/b23-21+
InChIKeyYUXFVQTXFVGALQ-XTQSDGFTSA-N
XLogP5.23
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.33
LogP ≤ 55.23
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

(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108602566
(4Z)-5-(2-fluorophenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108644911
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108602551
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 108698681
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 108644929
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chlorophenyl)-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108602908
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108680678
(4E)-5-(2-fluorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108602572
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108685329
(4E)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108602606
(4E)-1-(3,5-dichlorophenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108680592
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108576991

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108602614) is (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione is COc1cccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(Br)c3)C2c2ccccc2F)c1.
What is the InChIKey of (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is YUXFVQTXFVGALQ-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H19BrFNO5/c1-32-16-7-5-6-15(13-16)28-22(17-8-3-4-9-19(17)27)21(24(30)25(28)31)23(29)14-10-11-20(33-2)18(26)12-14/h3-13,22,29H,1-2H3/b23-21+.
What are the key properties of (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione?
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 512.33 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108602614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).