4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione

C27H22FNO5 — CID 2946795

IUPAC4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCc2ccccc2)C(c2ccccc2F)C1=C(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H22FNO5/c28-20-9-5-4-8-19(20)24-23(25(30)18-10-11-21-22(16-18)34-15-14-33-21)26(31)27(32)29(24)13-12-17-6-2-1-3-7-17/h1-11,16,24,30H,12-15H2
InChIKeyVQFLEKPGWHENQX-UHFFFAOYSA-N
MW459.47 g/mol
LogP4.26
Rot. Bonds5

About 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione

4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 2946795) has the molecular formula C27H22FNO5 and a molecular weight of 459.47 g/mol. Its IUPAC name is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
PubChem CID2946795
Molecular FormulaC27H22FNO5
Molecular Weight459.47 g/mol
Exact Mass459.15
IUPAC Name4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCc2ccccc2)C(c2ccccc2F)C1=C(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H22FNO5/c28-20-9-5-4-8-19(20)24-23(25(30)18-10-11-21-22(16-18)34-15-14-33-21)26(31)27(32)29(24)13-12-17-6-2-1-3-7-17/h1-11,16,24,30H,12-15H2
InChIKeyVQFLEKPGWHENQX-UHFFFAOYSA-N
XLogP4.26
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 54.26
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,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 98380657
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3631353
(5R)-1-[3-(diethylamino)propyl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 28821947
(5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 41084826
(4Z)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6052608
(5R)-5-(2-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 1037075
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 3427187
(4E,5R)-5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 98381917
(5S)-5-(3,4-dichlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 41020176
(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-nitrophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 98325439
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-methylpyrrolidine-2,3-dione
CID 110277497
(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-phenylethyl)-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 98376447

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 2946795) is 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCc2ccccc2)C(c2ccccc2F)C1=C(O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
The InChIKey is VQFLEKPGWHENQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FNO5/c28-20-9-5-4-8-19(20)24-23(25(30)18-10-11-21-22(16-18)34-15-14-33-21)26(31)27(32)29(24)13-12-17-6-2-1-3-7-17/h1-11,16,24,30H,12-15H2.
What are the key properties of 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 459.47 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 2946795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).