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

C27H32N2O6 — CID 4534812

IUPAC[2-(4-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate
SMILESCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(CC[NH+]3CCOCC3)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H32N2O6/c1-3-16-35-22-10-6-20(7-11-22)25(30)23-24(19-4-8-21(33-2)9-5-19)29(27(32)26(23)31)13-12-28-14-17-34-18-15-28/h4-11,24,30H,3,12-18H2,1-2H3
InChIKeyWABLODKKRBYMJW-UHFFFAOYSA-N
MW480.56 g/mol
LogP0.62
Rot. Bonds9

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

[2-(4-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate (PubChem CID 4534812) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate
PubChem CID4534812
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name[2-(4-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate
SMILESCCCOc1ccc(C([O-])=C2C(=O)C(=O)N(CC[NH+]3CCOCC3)C2c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H32N2O6/c1-3-16-35-22-10-6-20(7-11-22)25(30)23-24(19-4-8-21(33-2)9-5-19)29(27(32)26(23)31)13-12-28-14-17-34-18-15-28/h4-11,24,30H,3,12-18H2,1-2H3
InChIKeyWABLODKKRBYMJW-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'}

Analyze [2-(4-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-[2-(4-methoxycarbonylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate
CID 6246994
(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-ethylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate
CID 3919352
(E)-(4-ethoxyphenyl)-[2-(4-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6152732
[2-(4-bromophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate
CID 3947196
[2-(3-methoxy-4-propoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
CID 4655857
(4-methylphenyl)-[2-(4-methylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 5036226
(E)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate
CID 6376977
(E)-(4-methoxyphenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]methanolate
CID 6380996
[2-(4-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-[(3-methylphenyl)methoxy]phenyl]methanolate
CID 4977324
[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-(4-propan-2-ylphenyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 5239413
(4-ethoxyphenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(4-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]methanolate
CID 4044215

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate?
The IUPAC name of [2-(4-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate (CID 4534812) is [2-(4-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate.
What is the SMILES notation for [2-(4-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate?
The canonical SMILES for [2-(4-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate is CCCOc1ccc(C([O-])=C2C(=O)C(=O)N(CC[NH+]3CCOCC3)C2c2ccc(OC)cc2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate?
The InChIKey is WABLODKKRBYMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O6/c1-3-16-35-22-10-6-20(7-11-22)25(30)23-24(19-4-8-21(33-2)9-5-19)29(27(32)26(23)31)13-12-28-14-17-34-18-15-28/h4-11,24,30H,3,12-18H2,1-2H3.
What are the key properties of [2-(4-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate?
[2-(4-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate 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-(4-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate is sourced from PubChem (CID 4534812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).