[4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl] acetate

C23H17F2NO3 — CID 15278891

IUPAC[4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2ccc(C3COC(c4c(F)cccc4F)=N3)cc2)cc1
InChIInChI=1S/C23H17F2NO3/c1-14(27)29-18-11-9-16(10-12-18)15-5-7-17(8-6-15)21-13-28-23(26-21)22-19(24)3-2-4-20(22)25/h2-12,21H,13H2,1H3
InChIKeyGOFAUCGBKDLWII-UHFFFAOYSA-N
MW393.39 g/mol
LogP5.08
Rot. Bonds4

About [4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl] acetate

[4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl] acetate (PubChem CID 15278891) has the molecular formula C23H17F2NO3 and a molecular weight of 393.39 g/mol. Its IUPAC name is [4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl] acetate
PubChem CID15278891
Molecular FormulaC23H17F2NO3
Molecular Weight393.39 g/mol
Exact Mass393.12
IUPAC Name[4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2ccc(C3COC(c4c(F)cccc4F)=N3)cc2)cc1
InChIInChI=1S/C23H17F2NO3/c1-14(27)29-18-11-9-16(10-12-18)15-5-7-17(8-6-15)21-13-28-23(26-21)22-19(24)3-2-4-20(22)25/h2-12,21H,13H2,1H3
InChIKeyGOFAUCGBKDLWII-UHFFFAOYSA-N
XLogP5.08
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.39
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

Etoxazole
CID 153974
4-(4-Decoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
CID 15007800
2-(2,6-Difluorophenyl)-4-(4-ethoxyphenyl)-4,5-dihydro-1,3-oxazole
CID 14853219
2-(2,6-Difluorophenyl)-4-(4-propan-2-yloxyphenyl)-4,5-dihydro-1,3-oxazole
CID 14853245
4-(4-Butoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
CID 14853248
2-(2,6-Difluorophenyl)-4-(4-octoxyphenyl)-4,5-dihydro-1,3-oxazole
CID 15007796
2-(2,6-Difluorophenyl)-4-(4-tridecoxyphenyl)-4,5-dihydro-1,3-oxazole
CID 15007808
2-(2,6-Difluorophenyl)-4-(4-tetradecoxyphenyl)-4,5-dihydro-1,3-oxazole
CID 15007809
4-(4-Decyl-2-methoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
CID 15008045
2-(2,6-Difluorophenyl)-4-(2-methoxy-4-nonylphenyl)-4,5-dihydro-1,3-oxazole
CID 15008050
4-(4-Tert-butyl-2-methoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
CID 76308797
2-(2,6-Difluorophenyl)-4-(4-propan-2-yl-2-propoxyphenyl)-4,5-dihydro-1,3-oxazole
CID 76312494

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl] acetate?
The IUPAC name of [4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl] acetate (CID 15278891) is [4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl] acetate.
What is the SMILES notation for [4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl] acetate?
The canonical SMILES for [4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl] acetate is CC(=O)Oc1ccc(-c2ccc(C3COC(c4c(F)cccc4F)=N3)cc2)cc1.
What is the InChIKey of [4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl] acetate?
The InChIKey is GOFAUCGBKDLWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2NO3/c1-14(27)29-18-11-9-16(10-12-18)15-5-7-17(8-6-15)21-13-28-23(26-21)22-19(24)3-2-4-20(22)25/h2-12,21H,13H2,1H3.
What are the key properties of [4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl] acetate?
[4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl] acetate has a molecular weight of 393.39 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl] acetate is sourced from PubChem (CID 15278891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).