(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

C25H20N2O6 — CID 6230633

IUPAC(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
SMILESO=C1C(=O)N(Cc2ccc[nH+]c2)C(c2cccc(O)c2)/C1=C(\[O-])c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H20N2O6/c28-18-5-1-4-16(11-18)22-21(23(29)17-6-7-19-20(12-17)33-10-9-32-19)24(30)25(31)27(22)14-15-3-2-8-26-13-15/h1-8,11-13,22,28-29H,9-10,14H2/b23-21+
InChIKeyDNFWFYBJXFVCDM-XTQSDGFTSA-N
MW444.44 g/mol
LogP1.40
Rot. Bonds4

About (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

(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 (PubChem CID 6230633) has the molecular formula C25H20N2O6 and a molecular weight of 444.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6230633
Molecular FormulaC25H20N2O6
Molecular Weight444.44 g/mol
Exact Mass444.13
IUPAC Name(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
SMILESO=C1C(=O)N(Cc2ccc[nH+]c2)C(c2cccc(O)c2)/C1=C(\[O-])c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H20N2O6/c28-18-5-1-4-16(11-18)22-21(23(29)17-6-7-19-20(12-17)33-10-9-32-19)24(30)25(31)27(22)14-15-3-2-8-26-13-15/h1-8,11-13,22,28-29H,9-10,14H2/b23-21+
InChIKeyDNFWFYBJXFVCDM-XTQSDGFTSA-N
XLogP1.40
TPSA113.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 51.40
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

2,3-dihydro-1,4-benzodioxin-6-yl-[2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
CID 4687777
[2-(3-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-phenylmethanolate
CID 5040912
(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
(E)-[4,5-dioxo-2-phenyl-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-phenylmethoxyphenyl)methanolate
CID 6229625
1-benzyl-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 3818774
(4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(furan-2-ylmethyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 5456243
(E)-[2-(3,4-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 6279637
[2-(3,4-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(3-methoxyphenyl)methanolate
CID 3539723
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[3-(dimethylamino)propyl]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 3846956
[2-(3-bromophenyl)-1-[3-(diethylazaniumyl)propyl]-4,5-dioxopyrrolidin-3-ylidene]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanolate
CID 4977697
(E)-(4-chlorophenyl)-[4,5-dioxo-2-(3-propoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
CID 6246543
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3471264

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1C(=O)N(Cc2ccc[nH+]c2)C(c2cccc(O)c2)/C1=C(\[O-])c1ccc2c(c1)OCCO2.
What is the InChIKey of (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?
The InChIKey is DNFWFYBJXFVCDM-XTQSDGFTSA-N. The full InChI is InChI=1S/C25H20N2O6/c28-18-5-1-4-16(11-18)22-21(23(29)17-6-7-19-20(12-17)33-10-9-32-19)24(30)25(31)27(22)14-15-3-2-8-26-13-15/h1-8,11-13,22,28-29H,9-10,14H2/b23-21+.
What are the key properties of (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?
(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 has a molecular weight of 444.44 g/mol, XLogP of 1.40, 4 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-(3-hydroxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 6230633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).