(5R)-5-(4-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C23H22BrNO6S — CID 42278431

IUPAC(5R)-5-(4-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCOc1cccc(C(O)=C2C(=O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@@H]2c2ccc(Br)cc2)c1
InChIInChI=1S/C23H22BrNO6S/c1-2-31-18-5-3-4-15(12-18)21(26)19-20(14-6-8-16(24)9-7-14)25(23(28)22(19)27)17-10-11-32(29,30)13-17/h3-9,12,17,20,26H,2,10-11,13H2,1H3/t17-,20-/m1/s1
InChIKeyUHUHVXORZMOSNF-YLJYHZDGSA-N
MW520.40 g/mol
LogP3.46
Rot. Bonds5

About (5R)-5-(4-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

(5R)-5-(4-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 42278431) has the molecular formula C23H22BrNO6S and a molecular weight of 520.40 g/mol. Its IUPAC name is (5R)-5-(4-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-5-(4-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
PubChem CID42278431
Molecular FormulaC23H22BrNO6S
Molecular Weight520.40 g/mol
Exact Mass519.04
IUPAC Name(5R)-5-(4-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
SMILESCCOc1cccc(C(O)=C2C(=O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@@H]2c2ccc(Br)cc2)c1
InChIInChI=1S/C23H22BrNO6S/c1-2-31-18-5-3-4-15(12-18)21(26)19-20(14-6-8-16(24)9-7-14)25(23(28)22(19)27)17-10-11-32(29,30)13-17/h3-9,12,17,20,26H,2,10-11,13H2,1H3/t17-,20-/m1/s1
InChIKeyUHUHVXORZMOSNF-YLJYHZDGSA-N
XLogP3.46
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.40
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze (5R)-5-(4-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 42278428
(5R)-1-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 42278417
(4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
CID 108600457
(4Z)-1-cyclopentyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108635888
(4Z)-1-cyclopentyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108635891
(4Z)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108636891
methyl 4-[(2R,3Z)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 98344513
5-(4-bromophenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3385239
(4Z)-1-cyclohexyl-5-(3-ethoxyphenyl)-4-[hydroxy-[3-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108596537
(4Z)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108636942
(4Z)-1-cyclohexyl-5-(3-ethoxyphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 108596586
(4Z)-1-cyclopentyl-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-ethoxyphenyl)pyrrolidine-2,3-dione
CID 108636903

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(4-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The IUPAC name of (5R)-5-(4-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 42278431) is (5R)-5-(4-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-5-(4-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-5-(4-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCOc1cccc(C(O)=C2C(=O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@@H]2c2ccc(Br)cc2)c1.
What is the InChIKey of (5R)-5-(4-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
The InChIKey is UHUHVXORZMOSNF-YLJYHZDGSA-N. The full InChI is InChI=1S/C23H22BrNO6S/c1-2-31-18-5-3-4-15(12-18)21(26)19-20(14-6-8-16(24)9-7-14)25(23(28)22(19)27)17-10-11-32(29,30)13-17/h3-9,12,17,20,26H,2,10-11,13H2,1H3/t17-,20-/m1/s1.
What are the key properties of (5R)-5-(4-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?
(5R)-5-(4-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 520.40 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(4-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 42278431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).