(4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

C22H15F2NO4S — CID 108587320

IUPAC(4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccccc1/C(O)=C1/C(=O)C(=O)N(c2ccc(F)c(F)c2)C1c1cccs1
InChIInChI=1S/C22H15F2NO4S/c1-29-16-6-3-2-5-13(16)20(26)18-19(17-7-4-10-30-17)25(22(28)21(18)27)12-8-9-14(23)15(24)11-12/h2-11,19,26H,1H3/b20-18-
InChIKeyCMDZPRWHIIPHFD-ZZEZOPTASA-N
MW427.43 g/mol
LogP4.66
Rot. Bonds4

About (4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108587320) has the molecular formula C22H15F2NO4S and a molecular weight of 427.43 g/mol. Its IUPAC name is (4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108587320
Molecular FormulaC22H15F2NO4S
Molecular Weight427.43 g/mol
Exact Mass427.07
IUPAC Name(4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccccc1/C(O)=C1/C(=O)C(=O)N(c2ccc(F)c(F)c2)C1c1cccs1
InChIInChI=1S/C22H15F2NO4S/c1-29-16-6-3-2-5-13(16)20(26)18-19(17-7-4-10-30-17)25(22(28)21(18)27)12-8-9-14(23)15(24)11-12/h2-11,19,26H,1H3/b20-18-
InChIKeyCMDZPRWHIIPHFD-ZZEZOPTASA-N
XLogP4.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 54.66
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)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(2-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623413
(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108604768
(4E)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-naphthalen-1-ylpyrrolidine-2,3-dione
CID 108677188
(4Z)-1-(4-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587686
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623006
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(3-fluorophenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622044
(4E)-1-(3,4-difluorophenyl)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108674753
(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622196
(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622597
propan-2-yl 2-[4-[(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]phenyl]acetate
CID 108721893
(4Z)-1-(3-chlorophenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587783
(4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587373

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108587320) is (4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is COc1ccccc1/C(O)=C1/C(=O)C(=O)N(c2ccc(F)c(F)c2)C1c1cccs1.
What is the InChIKey of (4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is CMDZPRWHIIPHFD-ZZEZOPTASA-N. The full InChI is InChI=1S/C22H15F2NO4S/c1-29-16-6-3-2-5-13(16)20(26)18-19(17-7-4-10-30-17)25(22(28)21(18)27)12-8-9-14(23)15(24)11-12/h2-11,19,26H,1H3/b20-18-.
What are the key properties of (4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 427.43 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(3,4-difluorophenyl)-4-[hydroxy-(2-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108587320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).