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

C26H23FN2O4 — CID 4921827

IUPAC[2-(4-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
SMILESCC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(Cc3ccc[nH+]c3)C2c2ccc(F)cc2)cc1
InChIInChI=1S/C26H23FN2O4/c1-16(2)33-21-11-7-19(8-12-21)24(30)22-23(18-5-9-20(27)10-6-18)29(26(32)25(22)31)15-17-4-3-13-28-14-17/h3-14,16,23,30H,15H2,1-2H3
InChIKeyPKSBZBUTDFOLCF-UHFFFAOYSA-N
MW446.48 g/mol
LogP2.85
Rot. Bonds6

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

[2-(4-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate (PubChem CID 4921827) has the molecular formula C26H23FN2O4 and a molecular weight of 446.48 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
PubChem CID4921827
Molecular FormulaC26H23FN2O4
Molecular Weight446.48 g/mol
Exact Mass446.16
IUPAC Name[2-(4-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
SMILESCC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(Cc3ccc[nH+]c3)C2c2ccc(F)cc2)cc1
InChIInChI=1S/C26H23FN2O4/c1-16(2)33-21-11-7-19(8-12-21)24(30)22-23(18-5-9-20(27)10-6-18)29(26(32)25(22)31)15-17-4-3-13-28-14-17/h3-14,16,23,30H,15H2,1-2H3
InChIKeyPKSBZBUTDFOLCF-UHFFFAOYSA-N
XLogP2.85
TPSA83.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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

(E)-[2-(3,4-dichlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 44666384
[4,5-dioxo-2-(4-propoxyphenyl)-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 4670138
(E)-[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 6222474
[2-(4-chlorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-fluorophenyl)methanolate
CID 5141825
(E)-[2-(3-nitrophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate
CID 6230289
(E)-[2-(4-methoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-phenylmethanolate
CID 6252832
(E)-[4,5-dioxo-2-phenyl-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-phenylmethoxyphenyl)methanolate
CID 6229625
(E)-[2-(4-bromophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(3-methyl-4-propan-2-yloxyphenyl)methanolate
CID 6087970
(4-fluorophenyl)-[2-(2-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]methanolate
CID 4643894
(E)-[2-(3,4-dimethoxyphenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
CID 6229861
[2-(3-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-phenylmethanolate
CID 5040912
[4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)-2-pyridin-3-ylpyrrolidin-3-ylidene]-[4-(2-methylpropoxy)phenyl]methanolate
CID 4976758

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate?
The IUPAC name of [2-(4-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate (CID 4921827) is [2-(4-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate.
What is the SMILES notation for [2-(4-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate?
The canonical SMILES for [2-(4-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate is CC(C)Oc1ccc(C([O-])=C2C(=O)C(=O)N(Cc3ccc[nH+]c3)C2c2ccc(F)cc2)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate?
The InChIKey is PKSBZBUTDFOLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O4/c1-16(2)33-21-11-7-19(8-12-21)24(30)22-23(18-5-9-20(27)10-6-18)29(26(32)25(22)31)15-17-4-3-13-28-14-17/h3-14,16,23,30H,15H2,1-2H3.
What are the key properties of [2-(4-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate?
[2-(4-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate has a molecular weight of 446.48 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-4,5-dioxo-1-(pyridin-1-ium-3-ylmethyl)pyrrolidin-3-ylidene]-(4-propan-2-yloxyphenyl)methanolate is sourced from PubChem (CID 4921827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).