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

C27H32N2O6 — CID 4655857

IUPAC[2-(3-methoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
SMILESCCCOc1ccc(C2C(=C([O-])c3ccccc3)C(=O)C(=O)N2CC[NH+]2CCOCC2)cc1OC
InChIInChI=1S/C27H32N2O6/c1-3-15-35-21-10-9-20(18-22(21)33-2)24-23(25(30)19-7-5-4-6-8-19)26(31)27(32)29(24)12-11-28-13-16-34-17-14-28/h4-10,18,24,30H,3,11-17H2,1-2H3
InChIKeyNTTJZHZRDUHTME-UHFFFAOYSA-N
MW480.56 g/mol
LogP0.62
Rot. Bonds9

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

[2-(3-methoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate (PubChem CID 4655857) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is [2-(3-methoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate.

Molecular Properties

Compound Name[2-(3-methoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
PubChem CID4655857
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name[2-(3-methoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
SMILESCCCOc1ccc(C2C(=C([O-])c3ccccc3)C(=O)C(=O)N2CC[NH+]2CCOCC2)cc1OC
InChIInChI=1S/C27H32N2O6/c1-3-15-35-21-10-9-20(18-22(21)33-2)24-23(25(30)19-7-5-4-6-8-19)26(31)27(32)29(24)12-11-28-13-16-34-17-14-28/h4-10,18,24,30H,3,11-17H2,1-2H3
InChIKeyNTTJZHZRDUHTME-UHFFFAOYSA-N
XLogP0.62
TPSA92.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 50.62
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-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
CID 3345809
(E)-(4-ethoxyphenyl)-[2-(3-methoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6247509
[2-(4-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate
CID 4534812
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
(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
4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3345810
(5R)-4-[hydroxy(phenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 28760739
(E)-[2-(3,4-diethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 6059109
(E)-[1-(2-morpholin-4-ium-4-ylethyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
CID 6037296
(4-methylphenyl)-[2-(4-methylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 5036226
(4-fluorophenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate
CID 4598804

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate?
The IUPAC name of [2-(3-methoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate (CID 4655857) is [2-(3-methoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate.
What is the SMILES notation for [2-(3-methoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate?
The canonical SMILES for [2-(3-methoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate is CCCOc1ccc(C2C(=C([O-])c3ccccc3)C(=O)C(=O)N2CC[NH+]2CCOCC2)cc1OC.
What is the InChIKey of [2-(3-methoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate?
The InChIKey is NTTJZHZRDUHTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O6/c1-3-15-35-21-10-9-20(18-22(21)33-2)24-23(25(30)19-7-5-4-6-8-19)26(31)27(32)29(24)12-11-28-13-16-34-17-14-28/h4-10,18,24,30H,3,11-17H2,1-2H3.
What are the key properties of [2-(3-methoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate?
[2-(3-methoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate has a molecular weight of 480.56 g/mol, XLogP of 0.62, 9 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-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate is sourced from PubChem (CID 4655857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).