ethyl 4-[[4-[2-(2,4-difluorophenyl)oxolan-2-yl]-2-oxo-1-pyridinyl]methyl]benzoate

C25H23F2NO4 — CID 146260127

IUPACethyl 4-[[4-[2-(2,4-difluorophenyl)oxolan-2-yl]-2-oxo-1-pyridinyl]methyl]benzoate
SMILESCCOC(=O)c1ccc(Cn2ccc(C3(c4ccc(F)cc4F)CCCO3)cc2=O)cc1
InChIInChI=1S/C25H23F2NO4/c1-2-31-24(30)18-6-4-17(5-7-18)16-28-12-10-19(14-23(28)29)25(11-3-13-32-25)21-9-8-20(26)15-22(21)27/h4-10,12,14-15H,2-3,11,13,16H2,1H3
InChIKeyYTYXONGPEAIAFM-UHFFFAOYSA-N
MW439.46 g/mol
LogP4.41
Rot. Bonds6

About ethyl 4-[[4-[2-(2,4-difluorophenyl)oxolan-2-yl]-2-oxo-1-pyridinyl]methyl]benzoate

ethyl 4-[[4-[2-(2,4-difluorophenyl)oxolan-2-yl]-2-oxo-1-pyridinyl]methyl]benzoate (PubChem CID 146260127) has the molecular formula C25H23F2NO4 and a molecular weight of 439.46 g/mol. Its IUPAC name is ethyl 4-[[4-[2-(2,4-difluorophenyl)oxolan-2-yl]-2-oxo-1-pyridinyl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-[2-(2,4-difluorophenyl)oxolan-2-yl]-2-oxo-1-pyridinyl]methyl]benzoate
PubChem CID146260127
Molecular FormulaC25H23F2NO4
Molecular Weight439.46 g/mol
Exact Mass439.16
IUPAC Nameethyl 4-[[4-[2-(2,4-difluorophenyl)oxolan-2-yl]-2-oxo-1-pyridinyl]methyl]benzoate
SMILESCCOC(=O)c1ccc(Cn2ccc(C3(c4ccc(F)cc4F)CCCO3)cc2=O)cc1
InChIInChI=1S/C25H23F2NO4/c1-2-31-24(30)18-6-4-17(5-7-18)16-28-12-10-19(14-23(28)29)25(11-3-13-32-25)21-9-8-20(26)15-22(21)27/h4-10,12,14-15H,2-3,11,13,16H2,1H3
InChIKeyYTYXONGPEAIAFM-UHFFFAOYSA-N
XLogP4.41
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[2-(2,4-difluorophenyl)oxolan-2-yl]-2-oxo-1-pyridinyl]methyl]benzoate?
The IUPAC name of ethyl 4-[[4-[2-(2,4-difluorophenyl)oxolan-2-yl]-2-oxo-1-pyridinyl]methyl]benzoate (CID 146260127) is ethyl 4-[[4-[2-(2,4-difluorophenyl)oxolan-2-yl]-2-oxo-1-pyridinyl]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[4-[2-(2,4-difluorophenyl)oxolan-2-yl]-2-oxo-1-pyridinyl]methyl]benzoate?
The canonical SMILES for ethyl 4-[[4-[2-(2,4-difluorophenyl)oxolan-2-yl]-2-oxo-1-pyridinyl]methyl]benzoate is CCOC(=O)c1ccc(Cn2ccc(C3(c4ccc(F)cc4F)CCCO3)cc2=O)cc1.
What is the InChIKey of ethyl 4-[[4-[2-(2,4-difluorophenyl)oxolan-2-yl]-2-oxo-1-pyridinyl]methyl]benzoate?
The InChIKey is YTYXONGPEAIAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2NO4/c1-2-31-24(30)18-6-4-17(5-7-18)16-28-12-10-19(14-23(28)29)25(11-3-13-32-25)21-9-8-20(26)15-22(21)27/h4-10,12,14-15H,2-3,11,13,16H2,1H3.
What are the key properties of ethyl 4-[[4-[2-(2,4-difluorophenyl)oxolan-2-yl]-2-oxo-1-pyridinyl]methyl]benzoate?
ethyl 4-[[4-[2-(2,4-difluorophenyl)oxolan-2-yl]-2-oxo-1-pyridinyl]methyl]benzoate has a molecular weight of 439.46 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[2-(2,4-difluorophenyl)oxolan-2-yl]-2-oxo-1-pyridinyl]methyl]benzoate is sourced from PubChem (CID 146260127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).