[4,5-dioxo-2-(4-propoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate

C26H23FN2O4 — CID 4670138

IUPAC[4,5-dioxo-2-(4-propoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
SMILESCCCOc1ccc(C2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2Cc2ccc[nH+]c2)cc1
InChIInChI=1S/C26H23FN2O4/c1-2-14-33-21-11-7-18(8-12-21)23-22(24(30)19-5-9-20(27)10-6-19)25(31)26(32)29(23)16-17-4-3-13-28-15-17/h3-13,15,23,30H,2,14,16H2,1H3
InChIKeyQBPJPOLIVOYSBP-UHFFFAOYSA-N
MW446.48 g/mol
LogP2.85
Rot. Bonds7

About [4,5-dioxo-2-(4-propoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate

[4,5-dioxo-2-(4-propoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate (PubChem CID 4670138) has the molecular formula C26H23FN2O4 and a molecular weight of 446.48 g/mol. Its IUPAC name is [4,5-dioxo-2-(4-propoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate.

Molecular Properties

Compound Name[4,5-dioxo-2-(4-propoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
PubChem CID4670138
Molecular FormulaC26H23FN2O4
Molecular Weight446.48 g/mol
Exact Mass446.16
IUPAC Name[4,5-dioxo-2-(4-propoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
SMILESCCCOc1ccc(C2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2Cc2ccc[nH+]c2)cc1
InChIInChI=1S/C26H23FN2O4/c1-2-14-33-21-11-7-18(8-12-21)23-22(24(30)19-5-9-20(27)10-6-19)25(31)26(32)29(23)16-17-4-3-13-28-15-17/h3-13,15,23,30H,2,14,16H2,1H3
InChIKeyQBPJPOLIVOYSBP-UHFFFAOYSA-N
XLogP2.85
TPSA83.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 4921827
[2-(4-chlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 5141825
(E)-[2-(2,5-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propoxyphenyl)methanolate
CID 6238445
(E)-[4,5-dioxo-2-phenyl-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-phenylmethoxyphenyl)methanolate
CID 6229625
(E)-(4-chlorophenyl)-[4,5-dioxo-2-(3-propoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
CID 6246543
(E)-[2-(4-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-phenylmethanolate
CID 6252832
(4-fluorophenyl)-[2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
CID 4643894
(4Z)-5-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108601798
(E)-[2-(2-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-phenylmethoxyphenyl)methanolate
CID 6239252
[2-(2-ethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
CID 4871956
(E)-(4-butoxy-3-methylphenyl)-[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate
CID 6141927
(E)-[2-(3,4-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
CID 6229861

Frequently Asked Questions

What is the IUPAC name of [4,5-dioxo-2-(4-propoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate?
The IUPAC name of [4,5-dioxo-2-(4-propoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate (CID 4670138) is [4,5-dioxo-2-(4-propoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate.
What is the SMILES notation for [4,5-dioxo-2-(4-propoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate?
The canonical SMILES for [4,5-dioxo-2-(4-propoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate is CCCOc1ccc(C2C(=C([O-])c3ccc(F)cc3)C(=O)C(=O)N2Cc2ccc[nH+]c2)cc1.
What is the InChIKey of [4,5-dioxo-2-(4-propoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate?
The InChIKey is QBPJPOLIVOYSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O4/c1-2-14-33-21-11-7-18(8-12-21)23-22(24(30)19-5-9-20(27)10-6-19)25(31)26(32)29(23)16-17-4-3-13-28-15-17/h3-13,15,23,30H,2,14,16H2,1H3.
What are the key properties of [4,5-dioxo-2-(4-propoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate?
[4,5-dioxo-2-(4-propoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate has a molecular weight of 446.48 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dioxo-2-(4-propoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate is sourced from PubChem (CID 4670138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).