[2-(2,5-difluorophenyl)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate

C22H13F2NO4 — CID 8536837

IUPAC[2-(2,5-difluorophenyl)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
SMILESO=C(OCC(=O)c1cc(F)ccc1F)c1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C22H13F2NO4/c23-15-7-8-18(24)16(11-15)20(26)12-28-22(27)14-6-9-19-17(10-14)21(29-25-19)13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyFEIMRLGPJDUZFW-UHFFFAOYSA-N
MW393.35 g/mol
LogP4.81
Rot. Bonds5

About [2-(2,5-difluorophenyl)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate

[2-(2,5-difluorophenyl)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate (PubChem CID 8536837) has the molecular formula C22H13F2NO4 and a molecular weight of 393.35 g/mol. Its IUPAC name is [2-(2,5-difluorophenyl)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate.

Molecular Properties

Compound Name[2-(2,5-difluorophenyl)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
PubChem CID8536837
Molecular FormulaC22H13F2NO4
Molecular Weight393.35 g/mol
Exact Mass393.08
IUPAC Name[2-(2,5-difluorophenyl)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
SMILESO=C(OCC(=O)c1cc(F)ccc1F)c1ccc2noc(-c3ccccc3)c2c1
InChIInChI=1S/C22H13F2NO4/c23-15-7-8-18(24)16(11-15)20(26)12-28-22(27)14-6-9-19-17(10-14)21(29-25-19)13-4-2-1-3-5-13/h1-11H,12H2
InChIKeyFEIMRLGPJDUZFW-UHFFFAOYSA-N
XLogP4.81
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 7503210
[2-(cyclopentylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 7503143
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 18288950
[2-(2,5-difluorophenyl)-2-oxoethyl] 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55485322
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 7503374
[2-(4-cyanoanilino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 8536736
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 8536923
[2-(2,5-difluorophenyl)-2-oxoethyl] 2,4-dimethylquinoline-3-carboxylate
CID 8825189
(4-acetylphenyl) 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 9191795
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 86776500
[(1R)-1-cyanoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 7503366
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-phenyl-2,1-benzoxazole-5-carboxylate
CID 8537044

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
The IUPAC name of [2-(2,5-difluorophenyl)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate (CID 8536837) is [2-(2,5-difluorophenyl)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate.
What is the SMILES notation for [2-(2,5-difluorophenyl)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
The canonical SMILES for [2-(2,5-difluorophenyl)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate is O=C(OCC(=O)c1cc(F)ccc1F)c1ccc2noc(-c3ccccc3)c2c1.
What is the InChIKey of [2-(2,5-difluorophenyl)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
The InChIKey is FEIMRLGPJDUZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F2NO4/c23-15-7-8-18(24)16(11-15)20(26)12-28-22(27)14-6-9-19-17(10-14)21(29-25-19)13-4-2-1-3-5-13/h1-11H,12H2.
What are the key properties of [2-(2,5-difluorophenyl)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate?
[2-(2,5-difluorophenyl)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate has a molecular weight of 393.35 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluorophenyl)-2-oxoethyl] 3-phenyl-2,1-benzoxazole-5-carboxylate is sourced from PubChem (CID 8536837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).