(E)-[2-(4-hydroxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate

C28H34N2O6 — CID 6231086

IUPAC(E)-[2-(4-hydroxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
SMILESCC(C)COc1ccc(/C([O-])=C2\C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C28H34N2O6/c1-19(2)18-36-23-10-6-21(7-11-23)26(32)24-25(20-4-8-22(31)9-5-20)30(28(34)27(24)33)13-3-12-29-14-16-35-17-15-29/h4-11,19,25,31-32H,3,12-18H2,1-2H3/b26-24+
InChIKeySAGXWDABJZNXGV-SHHOIMCASA-N
MW494.59 g/mol
LogP0.96
Rot. Bonds9

About (E)-[2-(4-hydroxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate

(E)-[2-(4-hydroxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate (PubChem CID 6231086) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is (E)-[2-(4-hydroxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate.

Molecular Properties

Compound Name(E)-[2-(4-hydroxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
PubChem CID6231086
Molecular FormulaC28H34N2O6
Molecular Weight494.59 g/mol
Exact Mass494.24
IUPAC Name(E)-[2-(4-hydroxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
SMILESCC(C)COc1ccc(/C([O-])=C2\C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C28H34N2O6/c1-19(2)18-36-23-10-6-21(7-11-23)26(32)24-25(20-4-8-22(31)9-5-20)30(28(34)27(24)33)13-3-12-29-14-16-35-17-15-29/h4-11,19,25,31-32H,3,12-18H2,1-2H3/b26-24+
InChIKeySAGXWDABJZNXGV-SHHOIMCASA-N
XLogP0.96
TPSA103.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 50.96
H-Bond Donors ≤ 52
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

(E)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
CID 44666324
(E)-(4-ethoxyphenyl)-[2-(4-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6152732
[2-(4-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[3-methyl-4-(2-methylpropoxy)phenyl]methanolate
CID 3301143
[2-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 4976756
[2-(4-chlorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[2-methyl-4-(2-methylpropoxy)phenyl]methanolate
CID 4299577
(4-methylphenyl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3954687
(4-ethoxyphenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(4-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]methanolate
CID 4044215
[1-[3-(dimethylazaniumyl)propyl]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
CID 4920448
[2-(4-bromophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate
CID 3947196
[2-(4-ethylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate
CID 3919352
(E)-[2-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6152718
[3-methyl-4-(2-methylpropoxy)phenyl]-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate
CID 3302375

Frequently Asked Questions

What is the IUPAC name of (E)-[2-(4-hydroxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate?
The IUPAC name of (E)-[2-(4-hydroxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate (CID 6231086) is (E)-[2-(4-hydroxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate.
What is the SMILES notation for (E)-[2-(4-hydroxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate?
The canonical SMILES for (E)-[2-(4-hydroxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate is CC(C)COc1ccc(/C([O-])=C2\C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2ccc(O)cc2)cc1.
What is the InChIKey of (E)-[2-(4-hydroxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate?
The InChIKey is SAGXWDABJZNXGV-SHHOIMCASA-N. The full InChI is InChI=1S/C28H34N2O6/c1-19(2)18-36-23-10-6-21(7-11-23)26(32)24-25(20-4-8-22(31)9-5-20)30(28(34)27(24)33)13-3-12-29-14-16-35-17-15-29/h4-11,19,25,31-32H,3,12-18H2,1-2H3/b26-24+.
What are the key properties of (E)-[2-(4-hydroxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate?
(E)-[2-(4-hydroxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate has a molecular weight of 494.59 g/mol, XLogP of 0.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[2-(4-hydroxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate is sourced from PubChem (CID 6231086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).