methyl 4-[3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]benzoate

C26H21FN2O5 — CID 3856590

IUPACmethyl 4-[3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(=C(O)c3ccc(C)c(F)c3)C(=O)C(=O)N2Cc2ccncc2)cc1
InChIInChI=1S/C26H21FN2O5/c1-15-3-4-19(13-20(15)27)23(30)21-22(17-5-7-18(8-6-17)26(33)34-2)29(25(32)24(21)31)14-16-9-11-28-12-10-16/h3-13,22,30H,14H2,1-2H3
InChIKeyVFGXFARAPGTDMX-UHFFFAOYSA-N
MW460.46 g/mol
LogP3.94
Rot. Bonds5

About methyl 4-[3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]benzoate

methyl 4-[3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]benzoate (PubChem CID 3856590) has the molecular formula C26H21FN2O5 and a molecular weight of 460.46 g/mol. Its IUPAC name is methyl 4-[3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]benzoate
PubChem CID3856590
Molecular FormulaC26H21FN2O5
Molecular Weight460.46 g/mol
Exact Mass460.14
IUPAC Namemethyl 4-[3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(=C(O)c3ccc(C)c(F)c3)C(=O)C(=O)N2Cc2ccncc2)cc1
InChIInChI=1S/C26H21FN2O5/c1-15-3-4-19(13-20(15)27)23(30)21-22(17-5-7-18(8-6-17)26(33)34-2)29(25(32)24(21)31)14-16-9-11-28-12-10-16/h3-13,22,30H,14H2,1-2H3
InChIKeyVFGXFARAPGTDMX-UHFFFAOYSA-N
XLogP3.94
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.94
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]benzoate (CID 3856590) is methyl 4-[3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]benzoate is COC(=O)c1ccc(C2C(=C(O)c3ccc(C)c(F)c3)C(=O)C(=O)N2Cc2ccncc2)cc1.
What is the InChIKey of methyl 4-[3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]benzoate?
The InChIKey is VFGXFARAPGTDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O5/c1-15-3-4-19(13-20(15)27)23(30)21-22(17-5-7-18(8-6-17)26(33)34-2)29(25(32)24(21)31)14-16-9-11-28-12-10-16/h3-13,22,30H,14H2,1-2H3.
What are the key properties of methyl 4-[3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]benzoate?
methyl 4-[3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]benzoate has a molecular weight of 460.46 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-4,5-dioxo-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]benzoate is sourced from PubChem (CID 3856590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).