2,3-dihydro-1,4-benzodioxin-6-yl-[2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate

C25H19FN2O5 — CID 4687777

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-[2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
SMILESO=C1C(=O)N(Cc2ccc[nH+]c2)C(c2ccccc2F)C1=C([O-])c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H19FN2O5/c26-18-6-2-1-5-17(18)22-21(23(29)16-7-8-19-20(12-16)33-11-10-32-19)24(30)25(31)28(22)14-15-4-3-9-27-13-15/h1-9,12-13,22,29H,10-11,14H2
InChIKeyKBLQTGOWTKPALF-UHFFFAOYSA-N
MW446.43 g/mol
LogP1.84
Rot. Bonds4

About 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate

2,3-dihydro-1,4-benzodioxin-6-yl-[2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate (PubChem CID 4687777) has the molecular formula C25H19FN2O5 and a molecular weight of 446.43 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-[2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
PubChem CID4687777
Molecular FormulaC25H19FN2O5
Molecular Weight446.43 g/mol
Exact Mass446.13
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-[2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
SMILESO=C1C(=O)N(Cc2ccc[nH+]c2)C(c2ccccc2F)C1=C([O-])c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H19FN2O5/c26-18-6-2-1-5-17(18)22-21(23(29)16-7-8-19-20(12-16)33-11-10-32-19)24(30)25(31)28(22)14-15-4-3-9-27-13-15/h1-9,12-13,22,29H,10-11,14H2
InChIKeyKBLQTGOWTKPALF-UHFFFAOYSA-N
XLogP1.84
TPSA93.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 51.84
H-Bond Donors ≤ 50
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

(4-fluorophenyl)-[2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
CID 4643894
(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
CID 6230633
(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(2-fluorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6231091
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 2946795
[2-(4-chlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 5141825
[2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
CID 3931369
(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(4-methoxycarbonylphenyl)-4,5-dioxo-1-(pyridin-1-ium-4-ylmethyl)pyrrolidin-3-ylidene]methanolate
CID 44664673
[2-(3-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-phenylmethanolate
CID 5040912
(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
(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

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate (CID 4687777) is 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate is O=C1C(=O)N(Cc2ccc[nH+]c2)C(c2ccccc2F)C1=C([O-])c1ccc2c(c1)OCCO2.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate?
The InChIKey is KBLQTGOWTKPALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O5/c26-18-6-2-1-5-17(18)22-21(23(29)16-7-8-19-20(12-16)33-11-10-32-19)24(30)25(31)28(22)14-15-4-3-9-27-13-15/h1-9,12-13,22,29H,10-11,14H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate?
2,3-dihydro-1,4-benzodioxin-6-yl-[2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate has a molecular weight of 446.43 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 4687777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).