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

C28H34N2O6 — CID 3967915

IUPAC[2-(2-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
SMILESCCOc1ccccc1C1C(=C([O-])c2ccc(OC)c(C)c2)C(=O)C(=O)N1CCC[NH+]1CCOCC1
InChIInChI=1S/C28H34N2O6/c1-4-36-23-9-6-5-8-21(23)25-24(26(31)20-10-11-22(34-3)19(2)18-20)27(32)28(33)30(25)13-7-12-29-14-16-35-17-15-29/h5-6,8-11,18,25,31H,4,7,12-17H2,1-3H3
InChIKeyFIKOGAUVBIHJIR-UHFFFAOYSA-N
MW494.59 g/mol
LogP0.93
Rot. Bonds9

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

[2-(2-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate (PubChem CID 3967915) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is [2-(2-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate.

Molecular Properties

Compound Name[2-(2-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
PubChem CID3967915
Molecular FormulaC28H34N2O6
Molecular Weight494.59 g/mol
Exact Mass494.24
IUPAC Name[2-(2-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
SMILESCCOc1ccccc1C1C(=C([O-])c2ccc(OC)c(C)c2)C(=O)C(=O)N1CCC[NH+]1CCOCC1
InChIInChI=1S/C28H34N2O6/c1-4-36-23-9-6-5-8-21(23)25-24(26(31)20-10-11-22(34-3)19(2)18-20)27(32)28(33)30(25)13-7-12-29-14-16-35-17-15-29/h5-6,8-11,18,25,31H,4,7,12-17H2,1-3H3
InChIKeyFIKOGAUVBIHJIR-UHFFFAOYSA-N
XLogP0.93
TPSA92.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 50.93
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-(4-ethoxy-3-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 5122984
(3-fluoro-4-propan-2-yloxyphenyl)-[2-(2-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4617593
(E)-[2-(4-ethoxy-3-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 6285174
(E)-(3-chloro-4-methoxyphenyl)-[2-(2-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6303688
[3-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate
CID 3302375
(4-butoxy-3-methylphenyl)-[2-(3-ethoxy-4-hydroxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3301778
4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 4758320
[2-(4-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[3-methyl-4-(2-methylpropoxy)phenyl]methanolate
CID 3301143
(E)-[2-(3,4-diethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 6059109
[2-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
CID 3345809
(E)-(3,4-dimethoxyphenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6160663
[2-(4-ethylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-methyl-4-propan-2-yloxyphenyl)methanolate
CID 5035795

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate?
The IUPAC name of [2-(2-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate (CID 3967915) is [2-(2-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate.
What is the SMILES notation for [2-(2-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate?
The canonical SMILES for [2-(2-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate is CCOc1ccccc1C1C(=C([O-])c2ccc(OC)c(C)c2)C(=O)C(=O)N1CCC[NH+]1CCOCC1.
What is the InChIKey of [2-(2-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate?
The InChIKey is FIKOGAUVBIHJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O6/c1-4-36-23-9-6-5-8-21(23)25-24(26(31)20-10-11-22(34-3)19(2)18-20)27(32)28(33)30(25)13-7-12-29-14-16-35-17-15-29/h5-6,8-11,18,25,31H,4,7,12-17H2,1-3H3.
What are the key properties of [2-(2-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate?
[2-(2-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate has a molecular weight of 494.59 g/mol, XLogP of 0.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate is sourced from PubChem (CID 3967915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).