(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

C24H19BrFNO4S — CID 108611017

IUPAC(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccc(F)cc3)C2c2sccc2C)cc1Br
InChIInChI=1S/C24H19BrFNO4S/c1-13-9-10-32-23(13)20-19(21(28)15-5-8-18(31-2)17(25)11-15)22(29)24(30)27(20)12-14-3-6-16(26)7-4-14/h3-11,20,28H,12H2,1-2H3/b21-19-
InChIKeyXVZGTBXMWPTYQZ-VZCXRCSSSA-N
MW516.39 g/mol
LogP5.59
Rot. Bonds5

About (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione

(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (PubChem CID 108611017) has the molecular formula C24H19BrFNO4S and a molecular weight of 516.39 g/mol. Its IUPAC name is (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
PubChem CID108611017
Molecular FormulaC24H19BrFNO4S
Molecular Weight516.39 g/mol
Exact Mass515.02
IUPAC Name(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccc(F)cc3)C2c2sccc2C)cc1Br
InChIInChI=1S/C24H19BrFNO4S/c1-13-9-10-32-23(13)20-19(21(28)15-5-8-18(31-2)17(25)11-15)22(29)24(30)27(20)12-14-3-6-16(26)7-4-14/h3-11,20,28H,12H2,1-2H3/b21-19-
InChIKeyXVZGTBXMWPTYQZ-VZCXRCSSSA-N
XLogP5.59
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.39
LogP ≤ 55.59
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

(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610979
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610974
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610496
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108583304
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]pyrrolidine-2,3-dione
CID 108694930
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108661691
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624702
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-[2-(4-chlorophenyl)ethyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108696567
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108694843
(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108628393
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-(3-propan-2-yloxypropyl)pyrrolidine-2,3-dione
CID 108610876
(4E)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108644353

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione (CID 108611017) is (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccc(F)cc3)C2c2sccc2C)cc1Br.
What is the InChIKey of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
The InChIKey is XVZGTBXMWPTYQZ-VZCXRCSSSA-N. The full InChI is InChI=1S/C24H19BrFNO4S/c1-13-9-10-32-23(13)20-19(21(28)15-5-8-18(31-2)17(25)11-15)22(29)24(30)27(20)12-14-3-6-16(26)7-4-14/h3-11,20,28H,12H2,1-2H3/b21-19-.
What are the key properties of (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione?
(4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione has a molecular weight of 516.39 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-bromo-4-methoxyphenyl)-hydroxymethylidene]-1-[(4-fluorophenyl)methyl]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108611017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).