[2-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate

C27H31FN2O5 — CID 4976756

IUPAC[2-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
SMILESCC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2ccc(F)cc2)cc1
InChIInChI=1S/C27H31FN2O5/c1-18(2)35-22-10-6-20(7-11-22)25(31)23-24(19-4-8-21(28)9-5-19)30(27(33)26(23)32)13-3-12-29-14-16-34-17-15-29/h4-11,18,24,31H,3,12-17H2,1-2H3
InChIKeyHBLZEOZOQVLKQL-UHFFFAOYSA-N
MW482.55 g/mol
LogP1.14
Rot. Bonds8

About [2-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate

[2-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate (PubChem CID 4976756) has the molecular formula C27H31FN2O5 and a molecular weight of 482.55 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
PubChem CID4976756
Molecular FormulaC27H31FN2O5
Molecular Weight482.55 g/mol
Exact Mass482.22
IUPAC Name[2-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
SMILESCC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2ccc(F)cc2)cc1
InChIInChI=1S/C27H31FN2O5/c1-18(2)35-22-10-6-20(7-11-22)25(31)23-24(19-4-8-21(28)9-5-19)30(27(33)26(23)32)13-3-12-29-14-16-34-17-15-29/h4-11,18,24,31H,3,12-17H2,1-2H3
InChIKeyHBLZEOZOQVLKQL-UHFFFAOYSA-N
XLogP1.14
TPSA83.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate
CID 3906542
[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-(dimethylsulfamoyl)phenyl]-[2-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 4916623
(E)-(4-ethoxyphenyl)-[2-(4-ethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 6152732
(E)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 6230594
(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
[2-(4-fluorophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(3-fluoro-4-propan-2-yloxyphenyl)methanolate
CID 3452058
(E)-[2-(4-hydroxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
CID 6231086
(E)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
CID 44666324
(4-methylphenyl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3954687
[2-(4-bromophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate
CID 3947196
(E)-[2-(3,4-diethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 6059109

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate?
The IUPAC name of [2-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate (CID 4976756) is [2-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate.
What is the SMILES notation for [2-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate?
The canonical SMILES for [2-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate is CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2c2ccc(F)cc2)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate?
The InChIKey is HBLZEOZOQVLKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O5/c1-18(2)35-22-10-6-20(7-11-22)25(31)23-24(19-4-8-21(28)9-5-19)30(27(33)26(23)32)13-3-12-29-14-16-34-17-15-29/h4-11,18,24,31H,3,12-17H2,1-2H3.
What are the key properties of [2-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate?
[2-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate has a molecular weight of 482.55 g/mol, XLogP of 1.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate is sourced from PubChem (CID 4976756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).