(4E)-1-(1,1-dioxothiolan-3-yl)-5-(2-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione

C25H26FNO6S — CID 71581320

IUPAC(4E)-1-(1,1-dioxothiolan-3-yl)-5-(2-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
SMILESCC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(C3CCS(=O)(=O)C3)C2c2ccccc2F)cc1
InChIInChI=1S/C25H26FNO6S/c1-15(2)13-33-18-9-7-16(8-10-18)23(28)21-22(19-5-3-4-6-20(19)26)27(25(30)24(21)29)17-11-12-34(31,32)14-17/h3-10,15,17,22,28H,11-14H2,1-2H3/b23-21+
InChIKeyYLECKFZIBZRIGF-XTQSDGFTSA-N
MW487.55 g/mol
LogP3.47
Rot. Bonds6

About (4E)-1-(1,1-dioxothiolan-3-yl)-5-(2-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione

(4E)-1-(1,1-dioxothiolan-3-yl)-5-(2-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (PubChem CID 71581320) has the molecular formula C25H26FNO6S and a molecular weight of 487.55 g/mol. Its IUPAC name is (4E)-1-(1,1-dioxothiolan-3-yl)-5-(2-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-(1,1-dioxothiolan-3-yl)-5-(2-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
PubChem CID71581320
Molecular FormulaC25H26FNO6S
Molecular Weight487.55 g/mol
Exact Mass487.15
IUPAC Name(4E)-1-(1,1-dioxothiolan-3-yl)-5-(2-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
SMILESCC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(C3CCS(=O)(=O)C3)C2c2ccccc2F)cc1
InChIInChI=1S/C25H26FNO6S/c1-15(2)13-33-18-9-7-16(8-10-18)23(28)21-22(19-5-3-4-6-20(19)26)27(25(30)24(21)29)17-11-12-34(31,32)14-17/h3-10,15,17,22,28H,11-14H2,1-2H3/b23-21+
InChIKeyYLECKFZIBZRIGF-XTQSDGFTSA-N
XLogP3.47
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 53.47
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'}

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Related Compounds

(5R)-1-[(3R)-1,1-dioxothiolan-3-yl]-5-(2-fluorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 42278347
(5R)-1-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 42278417
(4Z)-1-cyclopentyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108652558
(4Z)-1-cyclohexyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651775
(4Z)-1-cyclohexyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645553
(4Z)-1-cyclohexyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614535
(4Z)-5-(2-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
CID 108645470
(4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108600493
(4Z)-1-cyclopentyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]-5-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108586414
(4Z)-1-cyclopentyl-5-(3,4-dimethoxyphenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108580351
methyl 4-[(2R,3Z)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 98344513
(4E)-1-(3-chloro-4-methoxyphenyl)-5-(2-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108680442

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(1,1-dioxothiolan-3-yl)-5-(2-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-(1,1-dioxothiolan-3-yl)-5-(2-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (CID 71581320) is (4E)-1-(1,1-dioxothiolan-3-yl)-5-(2-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-(1,1-dioxothiolan-3-yl)-5-(2-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-(1,1-dioxothiolan-3-yl)-5-(2-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(C3CCS(=O)(=O)C3)C2c2ccccc2F)cc1.
What is the InChIKey of (4E)-1-(1,1-dioxothiolan-3-yl)-5-(2-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
The InChIKey is YLECKFZIBZRIGF-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H26FNO6S/c1-15(2)13-33-18-9-7-16(8-10-18)23(28)21-22(19-5-3-4-6-20(19)26)27(25(30)24(21)29)17-11-12-34(31,32)14-17/h3-10,15,17,22,28H,11-14H2,1-2H3/b23-21+.
What are the key properties of (4E)-1-(1,1-dioxothiolan-3-yl)-5-(2-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?
(4E)-1-(1,1-dioxothiolan-3-yl)-5-(2-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 487.55 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-(1,1-dioxothiolan-3-yl)-5-(2-fluorophenyl)-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 71581320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).