2-[2-(3,4-difluorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl benzoate

C25H21F2NO4 — CID 140515572

IUPAC2-[2-(3,4-difluorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl benzoate
SMILESO=C(OCCC1(c2ccc(F)c(F)c2)CN(c2ccccc2)C(=O)CO1)c1ccccc1
InChIInChI=1S/C25H21F2NO4/c26-21-12-11-19(15-22(21)27)25(13-14-31-24(30)18-7-3-1-4-8-18)17-28(23(29)16-32-25)20-9-5-2-6-10-20/h1-12,15H,13-14,16-17H2
InChIKeyCEBBMVOQKUBFQR-UHFFFAOYSA-N
MW437.44 g/mol
LogP4.47
Rot. Bonds6

About 2-[2-(3,4-difluorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl benzoate

2-[2-(3,4-difluorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl benzoate (PubChem CID 140515572) has the molecular formula C25H21F2NO4 and a molecular weight of 437.44 g/mol. Its IUPAC name is 2-[2-(3,4-difluorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl benzoate.

Molecular Properties

Compound Name2-[2-(3,4-difluorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl benzoate
PubChem CID140515572
Molecular FormulaC25H21F2NO4
Molecular Weight437.44 g/mol
Exact Mass437.14
IUPAC Name2-[2-(3,4-difluorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl benzoate
SMILESO=C(OCCC1(c2ccc(F)c(F)c2)CN(c2ccccc2)C(=O)CO1)c1ccccc1
InChIInChI=1S/C25H21F2NO4/c26-21-12-11-19(15-22(21)27)25(13-14-31-24(30)18-7-3-1-4-8-18)17-28(23(29)16-32-25)20-9-5-2-6-10-20/h1-12,15H,13-14,16-17H2
InChIKeyCEBBMVOQKUBFQR-UHFFFAOYSA-N
XLogP4.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-difluorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl benzoate?
The IUPAC name of 2-[2-(3,4-difluorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl benzoate (CID 140515572) is 2-[2-(3,4-difluorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl benzoate.
What is the SMILES notation for 2-[2-(3,4-difluorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl benzoate?
The canonical SMILES for 2-[2-(3,4-difluorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl benzoate is O=C(OCCC1(c2ccc(F)c(F)c2)CN(c2ccccc2)C(=O)CO1)c1ccccc1.
What is the InChIKey of 2-[2-(3,4-difluorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl benzoate?
The InChIKey is CEBBMVOQKUBFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2NO4/c26-21-12-11-19(15-22(21)27)25(13-14-31-24(30)18-7-3-1-4-8-18)17-28(23(29)16-32-25)20-9-5-2-6-10-20/h1-12,15H,13-14,16-17H2.
What are the key properties of 2-[2-(3,4-difluorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl benzoate?
2-[2-(3,4-difluorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl benzoate has a molecular weight of 437.44 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-difluorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl benzoate is sourced from PubChem (CID 140515572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).