(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

C25H25FN2O6 — CID 6231091

IUPAC(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
SMILESO=C1C(=O)N(CC[NH+]2CCOCC2)C(c2ccccc2F)/C1=C(\[O-])c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H25FN2O6/c26-18-4-2-1-3-17(18)22-21(23(29)16-5-6-19-20(15-16)34-14-13-33-19)24(30)25(31)28(22)8-7-27-9-11-32-12-10-27/h1-6,15,22,29H,7-14H2/b23-21+
InChIKeyBLZSCKMYRSAYJS-XTQSDGFTSA-N
MW468.48 g/mol
LogP-0.26
Rot. Bonds5

About (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

(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 (PubChem CID 6231091) has the molecular formula C25H25FN2O6 and a molecular weight of 468.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6231091
Molecular FormulaC25H25FN2O6
Molecular Weight468.48 g/mol
Exact Mass468.17
IUPAC Name(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
SMILESO=C1C(=O)N(CC[NH+]2CCOCC2)C(c2ccccc2F)/C1=C(\[O-])c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H25FN2O6/c26-18-4-2-1-3-17(18)22-21(23(29)16-5-6-19-20(15-16)34-14-13-33-19)24(30)25(31)28(22)8-7-27-9-11-32-12-10-27/h1-6,15,22,29H,7-14H2/b23-21+
InChIKeyBLZSCKMYRSAYJS-XTQSDGFTSA-N
XLogP-0.26
TPSA92.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 5-0.26
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

[2-(2-fluorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
CID 4002806
[2-(2-fluorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
CID 3407781
(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(5-methylfuran-2-yl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6238877
[2-(2-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanolate
CID 3619983
(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6238770
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
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
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(2-fluorophenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
CID 2946795
(4-fluorophenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate
CID 4598804
(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
2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4921928
(E)-(3-chloro-4-methoxyphenyl)-[2-(2-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6303688

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1C(=O)N(CC[NH+]2CCOCC2)C(c2ccccc2F)/C1=C(\[O-])c1ccc2c(c1)OCCO2.
What is the InChIKey of (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?
The InChIKey is BLZSCKMYRSAYJS-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H25FN2O6/c26-18-4-2-1-3-17(18)22-21(23(29)16-5-6-19-20(15-16)34-14-13-33-19)24(30)25(31)28(22)8-7-27-9-11-32-12-10-27/h1-6,15,22,29H,7-14H2/b23-21+.
What are the key properties of (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?
(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 has a molecular weight of 468.48 g/mol, XLogP of -0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6231091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).