[2-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate

C23H26N2O5 — CID 4033075

IUPAC[2-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
SMILESCc1ccc(C([O-])=C2C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2ccco2)cc1
InChIInChI=1S/C23H26N2O5/c1-16-5-7-17(8-6-16)21(26)19-20(18-4-2-13-30-18)25(23(28)22(19)27)10-3-9-24-11-14-29-15-12-24/h2,4-8,13,20,26H,3,9-12,14-15H2,1H3
InChIKeyBYIVMVDEOXIBIQ-UHFFFAOYSA-N
MW410.47 g/mol
LogP0.12
Rot. Bonds6

About [2-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate

[2-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate (PubChem CID 4033075) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is [2-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate.

Molecular Properties

Compound Name[2-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
PubChem CID4033075
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name[2-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
SMILESCc1ccc(C([O-])=C2C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2ccco2)cc1
InChIInChI=1S/C23H26N2O5/c1-16-5-7-17(8-6-16)21(26)19-20(18-4-2-13-30-18)25(23(28)22(19)27)10-3-9-24-11-14-29-15-12-24/h2,4-8,13,20,26H,3,9-12,14-15H2,1H3
InChIKeyBYIVMVDEOXIBIQ-UHFFFAOYSA-N
XLogP0.12
TPSA87.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 50.12
H-Bond Donors ≤ 51
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-methylphenyl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3954687
[2-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate
CID 3261453
(4-chlorophenyl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3504356
(5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 6964477
(4E,5R)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 6971418
4-[(4-fluorophenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 4756185
(4-methylphenyl)-[2-(4-methylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 5036226
(E)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
CID 44666324
[2-(5-methylfuran-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
CID 3437002
[1-[2-(diethylazaniumyl)ethyl]-2-(furan-2-yl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 3567570
(E)-[2-(4-ethoxy-3-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 6285174
(E)-(4-chlorophenyl)-[2-(2-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6066864

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate?
The IUPAC name of [2-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate (CID 4033075) is [2-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate.
What is the SMILES notation for [2-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate?
The canonical SMILES for [2-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate is Cc1ccc(C([O-])=C2C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2ccco2)cc1.
What is the InChIKey of [2-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate?
The InChIKey is BYIVMVDEOXIBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-16-5-7-17(8-6-16)21(26)19-20(18-4-2-13-30-18)25(23(28)22(19)27)10-3-9-24-11-14-29-15-12-24/h2,4-8,13,20,26H,3,9-12,14-15H2,1H3.
What are the key properties of [2-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate?
[2-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate has a molecular weight of 410.47 g/mol, XLogP of 0.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate is sourced from PubChem (CID 4033075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).