4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

C25H25FN2O6 — CID 2949808

IUPAC4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCN2CCOCC2)C(c2ccccc2F)C1=C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H25FN2O6/c26-18-5-2-1-4-17(18)22-21(23(29)16-6-7-19-20(14-16)34-15-33-19)24(30)25(31)28(22)9-3-8-27-10-12-32-13-11-27/h1-2,4-7,14,22,29H,3,8-13,15H2
InChIKeyKGGXNXMRGCAMBD-UHFFFAOYSA-N
MW468.48 g/mol
LogP2.70
Rot. Bonds6

About 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione

4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (PubChem CID 2949808) has the molecular formula C25H25FN2O6 and a molecular weight of 468.48 g/mol. Its IUPAC name is 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
PubChem CID2949808
Molecular FormulaC25H25FN2O6
Molecular Weight468.48 g/mol
Exact Mass468.17
IUPAC Name4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCCN2CCOCC2)C(c2ccccc2F)C1=C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H25FN2O6/c26-18-5-2-1-4-17(18)22-21(23(29)16-6-7-19-20(14-16)34-15-33-19)24(30)25(31)28(22)9-3-8-27-10-12-32-13-11-27/h1-2,4-7,14,22,29H,3,8-13,15H2
InChIKeyKGGXNXMRGCAMBD-UHFFFAOYSA-N
XLogP2.70
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione (CID 2949808) is 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is O=C1C(=O)N(CCCN2CCOCC2)C(c2ccccc2F)C1=C(O)c1ccc2c(c1)OCO2.
What is the InChIKey of 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
The InChIKey is KGGXNXMRGCAMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O6/c26-18-5-2-1-4-17(18)22-21(23(29)16-6-7-19-20(14-16)34-15-33-19)24(30)25(31)28(22)9-3-8-27-10-12-32-13-11-27/h1-2,4-7,14,22,29H,3,8-13,15H2.
What are the key properties of 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione?
4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione has a molecular weight of 468.48 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 2949808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).