[2-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate

C28H34N2O6 — CID 3345809

IUPAC[2-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
SMILESCCCOc1ccc(C2C(=C([O-])c3ccccc3)C(=O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC
InChIInChI=1S/C28H34N2O6/c1-3-16-36-22-11-10-21(19-23(22)34-2)25-24(26(31)20-8-5-4-6-9-20)27(32)28(33)30(25)13-7-12-29-14-17-35-18-15-29/h4-6,8-11,19,25,31H,3,7,12-18H2,1-2H3
InChIKeyIIQIXLJHRPZECL-UHFFFAOYSA-N
MW494.59 g/mol
LogP1.01
Rot. Bonds10

About [2-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate

[2-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate (PubChem CID 3345809) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is [2-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate.

Molecular Properties

Compound Name[2-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
PubChem CID3345809
Molecular FormulaC28H34N2O6
Molecular Weight494.59 g/mol
Exact Mass494.24
IUPAC Name[2-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
SMILESCCCOc1ccc(C2C(=C([O-])c3ccccc3)C(=O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC
InChIInChI=1S/C28H34N2O6/c1-3-16-36-22-11-10-21(19-23(22)34-2)25-24(26(31)20-8-5-4-6-9-20)27(32)28(33)30(25)13-7-12-29-14-17-35-18-15-29/h4-6,8-11,19,25,31H,3,7,12-18H2,1-2H3
InChIKeyIIQIXLJHRPZECL-UHFFFAOYSA-N
XLogP1.01
TPSA92.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 51.01
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-methoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
CID 4655857
(E)-(4-ethoxyphenyl)-[2-(3-methoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6247509
(E)-[2-(4-ethoxy-3-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate
CID 6285174
[2-(4-ethoxy-3-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate
CID 5122984
(E)-[2-(3,4-diethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 6059109
(E)-(3,4-dimethoxyphenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6160663
(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
(5R)-4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 28760739
4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3345810
[2-(3-bromophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
CID 3657044
(4-butoxy-3-methylphenyl)-[2-(3-ethoxy-4-hydroxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3301778
5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 4757046

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate?
The IUPAC name of [2-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate (CID 3345809) is [2-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate.
What is the SMILES notation for [2-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate?
The canonical SMILES for [2-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate is CCCOc1ccc(C2C(=C([O-])c3ccccc3)C(=O)C(=O)N2CCC[NH+]2CCOCC2)cc1OC.
What is the InChIKey of [2-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate?
The InChIKey is IIQIXLJHRPZECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O6/c1-3-16-36-22-11-10-21(19-23(22)34-2)25-24(26(31)20-8-5-4-6-9-20)27(32)28(33)30(25)13-7-12-29-14-17-35-18-15-29/h4-6,8-11,19,25,31H,3,7,12-18H2,1-2H3.
What are the key properties of [2-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate?
[2-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate has a molecular weight of 494.59 g/mol, XLogP of 1.01, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate is sourced from PubChem (CID 3345809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).