(E)-(4-fluorophenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]methanolate

C27H29FN2O5 — CID 6313335

IUPAC(E)-(4-fluorophenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]methanolate
SMILESC=CCOc1cccc(C2/C(=C(\[O-])c3ccc(F)cc3)C(=O)C(=O)N2CCC[NH+]2CCOCC2)c1
InChIInChI=1S/C27H29FN2O5/c1-2-15-35-22-6-3-5-20(18-22)24-23(25(31)19-7-9-21(28)10-8-19)26(32)27(33)30(24)12-4-11-29-13-16-34-17-14-29/h2-3,5-10,18,24,31H,1,4,11-17H2/b25-23+
InChIKeyARBIASFGMWTFBA-WJTDDFOZSA-N
MW480.54 g/mol
LogP0.92
Rot. Bonds9

About (E)-(4-fluorophenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]methanolate

(E)-(4-fluorophenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]methanolate (PubChem CID 6313335) has the molecular formula C27H29FN2O5 and a molecular weight of 480.54 g/mol. Its IUPAC name is (E)-(4-fluorophenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]methanolate.

Molecular Properties

Compound Name(E)-(4-fluorophenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]methanolate
PubChem CID6313335
Molecular FormulaC27H29FN2O5
Molecular Weight480.54 g/mol
Exact Mass480.21
IUPAC Name(E)-(4-fluorophenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]methanolate
SMILESC=CCOc1cccc(C2/C(=C(\[O-])c3ccc(F)cc3)C(=O)C(=O)N2CCC[NH+]2CCOCC2)c1
InChIInChI=1S/C27H29FN2O5/c1-2-15-35-22-6-3-5-20(18-22)24-23(25(31)19-7-9-21(28)10-8-19)26(32)27(33)30(24)12-4-11-29-13-16-34-17-14-29/h2-3,5-10,18,24,31H,1,4,11-17H2/b25-23+
InChIKeyARBIASFGMWTFBA-WJTDDFOZSA-N
XLogP0.92
TPSA83.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 50.92
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4-ethoxyphenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(4-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]methanolate
CID 4044215
(E)-[2-(3,4-diethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 6059109
(E)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate
CID 6180422
(4-fluorophenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate
CID 4598804
(4E,5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 40977634
[2-(4-fluorophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 4976756
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-propoxyphenyl)pyrrolidin-3-ylidene]methanolate
CID 3315287
(E)-2,3-dihydro-1,4-benzodioxin-6-yl-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-pentoxyphenyl)pyrrolidin-3-ylidene]methanolate
CID 6230079
[2-(3-bromophenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-phenylmethanolate
CID 3657044
[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-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-(4-propan-2-yloxyphenyl)pyrrolidin-3-ylidene]-(4-prop-2-enoxyphenyl)methanolate
CID 6376977

Frequently Asked Questions

What is the IUPAC name of (E)-(4-fluorophenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]methanolate?
The IUPAC name of (E)-(4-fluorophenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]methanolate (CID 6313335) is (E)-(4-fluorophenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]methanolate.
What is the SMILES notation for (E)-(4-fluorophenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]methanolate?
The canonical SMILES for (E)-(4-fluorophenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]methanolate is C=CCOc1cccc(C2/C(=C(\[O-])c3ccc(F)cc3)C(=O)C(=O)N2CCC[NH+]2CCOCC2)c1.
What is the InChIKey of (E)-(4-fluorophenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]methanolate?
The InChIKey is ARBIASFGMWTFBA-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H29FN2O5/c1-2-15-35-22-6-3-5-20(18-22)24-23(25(31)19-7-9-21(28)10-8-19)26(32)27(33)30(24)12-4-11-29-13-16-34-17-14-29/h2-3,5-10,18,24,31H,1,4,11-17H2/b25-23+.
What are the key properties of (E)-(4-fluorophenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]methanolate?
(E)-(4-fluorophenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]methanolate has a molecular weight of 480.54 g/mol, XLogP of 0.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-(4-fluorophenyl)-[1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxo-2-(3-prop-2-enoxyphenyl)pyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 6313335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).