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

C30H32N2O6 — CID 3261453

IUPAC[2-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate
SMILESCc1ccccc1COc1ccc(C([O-])=C2C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2ccco2)cc1
InChIInChI=1S/C30H32N2O6/c1-21-6-2-3-7-23(21)20-38-24-11-9-22(10-12-24)28(33)26-27(25-8-4-17-37-25)32(30(35)29(26)34)14-5-13-31-15-18-36-19-16-31/h2-4,6-12,17,27,33H,5,13-16,18-20H2,1H3
InChIKeyMZSFRIRMSMHGTD-UHFFFAOYSA-N
MW516.59 g/mol
LogP1.70
Rot. Bonds9

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

[2-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate (PubChem CID 3261453) has the molecular formula C30H32N2O6 and a molecular weight of 516.59 g/mol. Its IUPAC name is [2-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate.

Molecular Properties

Compound Name[2-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate
PubChem CID3261453
Molecular FormulaC30H32N2O6
Molecular Weight516.59 g/mol
Exact Mass516.23
IUPAC Name[2-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate
SMILESCc1ccccc1COc1ccc(C([O-])=C2C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2ccco2)cc1
InChIInChI=1S/C30H32N2O6/c1-21-6-2-3-7-23(21)20-38-24-11-9-22(10-12-24)28(33)26-27(25-8-4-17-37-25)32(30(35)29(26)34)14-5-13-31-15-18-36-19-16-31/h2-4,6-12,17,27,33H,5,13-16,18-20H2,1H3
InChIKeyMZSFRIRMSMHGTD-UHFFFAOYSA-N
XLogP1.70
TPSA96.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 51.70
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-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 4033075
[4-[(2-methylphenyl)methoxy]phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]methanolate
CID 4920009
(4E,5S)-5-(furan-2-yl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 98387465
(E)-(4-ethoxyphenyl)-[2-(4-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6152732
(E)-[2-(4-hydroxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
CID 6231086
(E)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
CID 44666324
[2-(4-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate
CID 4977324
[2-(5-methylfuran-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-pyridin-4-ylmethanolate
CID 3437002
5-(furan-2-yl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 4699158
(4-methylphenyl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3954687
(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

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-[(2-methylphenyl)methoxy]phenyl]methanolate?
The IUPAC name of [2-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate (CID 3261453) is [2-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate.
What is the SMILES notation for [2-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate?
The canonical SMILES for [2-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate is Cc1ccccc1COc1ccc(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-[(2-methylphenyl)methoxy]phenyl]methanolate?
The InChIKey is MZSFRIRMSMHGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O6/c1-21-6-2-3-7-23(21)20-38-24-11-9-22(10-12-24)28(33)26-27(25-8-4-17-37-25)32(30(35)29(26)34)14-5-13-31-15-18-36-19-16-31/h2-4,6-12,17,27,33H,5,13-16,18-20H2,1H3.
What are the key properties of [2-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate?
[2-(furan-2-yl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate has a molecular weight of 516.59 g/mol, XLogP of 1.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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-[(2-methylphenyl)methoxy]phenyl]methanolate is sourced from PubChem (CID 3261453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).