(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

C24H26N2O7 — CID 6238877

IUPAC(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
SMILESCc1ccc(C2/C(=C(\[O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CC[NH+]2CCOCC2)o1
InChIInChI=1S/C24H26N2O7/c1-15-2-4-18(33-15)21-20(22(27)16-3-5-17-19(14-16)32-13-12-31-17)23(28)24(29)26(21)7-6-25-8-10-30-11-9-25/h2-5,14,21,27H,6-13H2,1H3/b22-20+
InChIKeyDPNGPUSRVSFSSW-LSDHQDQOSA-N
MW454.48 g/mol
LogP-0.50
Rot. Bonds5

About (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

(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 (PubChem CID 6238877) has the molecular formula C24H26N2O7 and a molecular weight of 454.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6238877
Molecular FormulaC24H26N2O7
Molecular Weight454.48 g/mol
Exact Mass454.17
IUPAC Name(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
SMILESCc1ccc(C2/C(=C(\[O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CC[NH+]2CCOCC2)o1
InChIInChI=1S/C24H26N2O7/c1-15-2-4-18(33-15)21-20(22(27)16-3-5-17-19(14-16)32-13-12-31-17)23(28)24(29)26(21)7-6-25-8-10-30-11-9-25/h2-5,14,21,27H,6-13H2,1H3/b22-20+
InChIKeyDPNGPUSRVSFSSW-LSDHQDQOSA-N
XLogP-0.50
TPSA105.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 5-0.50
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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Related Compounds

(E)-(3-chloro-4-methoxyphenyl)-[2-(5-methylfuran-2-yl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6287160
(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
[2-(5-methylfuran-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
CID 3437002
(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
4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(5-methylfuran-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 2945542
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
(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-[2-(dimethylamino)ethyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 41032818
(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxy-4-prop-2-enoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 44664384
(4-methylphenyl)-[2-(4-methylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 5036226
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate
CID 3315287
(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-pentoxyphenyl)pyrrolidin-3-ylidene]methanolate
CID 6230079
(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-ethoxy-4-pentoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6238563

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(C2/C(=C(\[O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CC[NH+]2CCOCC2)o1.
What is the InChIKey of (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?
The InChIKey is DPNGPUSRVSFSSW-LSDHQDQOSA-N. The full InChI is InChI=1S/C24H26N2O7/c1-15-2-4-18(33-15)21-20(22(27)16-3-5-17-19(14-16)32-13-12-31-17)23(28)24(29)26(21)7-6-25-8-10-30-11-9-25/h2-5,14,21,27H,6-13H2,1H3/b22-20+.
What are the key properties of (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?
(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 has a molecular weight of 454.48 g/mol, XLogP of -0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6238877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).