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

C25H18BrClFNO5 — CID 108679173

IUPAC(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methoxyphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(Br)c3)C2c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C25H18BrClFNO5/c1-33-19-9-5-14(11-17(19)26)23(30)21-22(13-3-6-15(28)7-4-13)29(25(32)24(21)31)16-8-10-20(34-2)18(27)12-16/h3-12,22,30H,1-2H3/b23-21+
InChIKeyXVUBNQCSUMWXRN-XTQSDGFTSA-N
MW546.78 g/mol
LogP5.89
Rot. Bonds5

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

(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methoxyphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 108679173) has the molecular formula C25H18BrClFNO5 and a molecular weight of 546.78 g/mol. Its IUPAC name is (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methoxyphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methoxyphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
PubChem CID108679173
Molecular FormulaC25H18BrClFNO5
Molecular Weight546.78 g/mol
Exact Mass545.00
IUPAC Name(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methoxyphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(Br)c3)C2c2ccc(F)cc2)cc1Cl
InChIInChI=1S/C25H18BrClFNO5/c1-33-19-9-5-14(11-17(19)26)23(30)21-22(13-3-6-15(28)7-4-13)29(25(32)24(21)31)16-8-10-20(34-2)18(27)12-16/h3-12,22,30H,1-2H3/b23-21+
InChIKeyXVUBNQCSUMWXRN-XTQSDGFTSA-N
XLogP5.89
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.78
LogP ≤ 55.89
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-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-fluorophenyl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108665549
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108679128
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632485
(4Z)-1-(3-chloro-4-methoxyphenyl)-5-(4-fluorophenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108679122
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 108702038
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108679428
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-1-(3-chloro-4-methoxyphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668935
(4Z)-1-(3-chloro-4-methoxyphenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108679165
(4E)-1-(3-chloro-4-methoxyphenyl)-5-(4-fluorophenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108679161
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108668954
(4E)-1-(3-chloro-4-methoxyphenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 108679110
(4E)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108578703

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methoxyphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methoxyphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione (CID 108679173) is (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methoxyphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methoxyphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methoxyphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione is COc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(Br)c3)C2c2ccc(F)cc2)cc1Cl.
What is the InChIKey of (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methoxyphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
The InChIKey is XVUBNQCSUMWXRN-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H18BrClFNO5/c1-33-19-9-5-14(11-17(19)26)23(30)21-22(13-3-6-15(28)7-4-13)29(25(32)24(21)31)16-8-10-20(34-2)18(27)12-16/h3-12,22,30H,1-2H3/b23-21+.
What are the key properties of (4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methoxyphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione?
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(3-chloro-4-methoxyphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 546.78 g/mol, XLogP of 5.89, 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]-1-(3-chloro-4-methoxyphenyl)-5-(4-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108679173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).