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

C24H19F2NO3 — CID 22087383

IUPAC[4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(-c2ccc(C3COC(c4c(F)cccc4F)=N3)cc2)cc1
InChIInChI=1S/C24H19F2NO3/c1-2-22(28)30-18-12-10-16(11-13-18)15-6-8-17(9-7-15)21-14-29-24(27-21)23-19(25)4-3-5-20(23)26/h3-13,21H,2,14H2,1H3
InChIKeyRVSLSETWRAGFLE-UHFFFAOYSA-N
MW407.42 g/mol
LogP5.47
Rot. Bonds5

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

[4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl] propanoate (PubChem CID 22087383) has the molecular formula C24H19F2NO3 and a molecular weight of 407.42 g/mol. Its IUPAC name is [4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl] propanoate.

Molecular Properties

Compound Name[4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl] propanoate
PubChem CID22087383
Molecular FormulaC24H19F2NO3
Molecular Weight407.42 g/mol
Exact Mass407.13
IUPAC Name[4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(-c2ccc(C3COC(c4c(F)cccc4F)=N3)cc2)cc1
InChIInChI=1S/C24H19F2NO3/c1-2-22(28)30-18-12-10-16(11-13-18)15-6-8-17(9-7-15)21-14-29-24(27-21)23-19(25)4-3-5-20(23)26/h3-13,21H,2,14H2,1H3
InChIKeyRVSLSETWRAGFLE-UHFFFAOYSA-N
XLogP5.47
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.42
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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] propanoate?
The IUPAC name of [4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl] propanoate (CID 22087383) is [4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl] propanoate.
What is the SMILES notation for [4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl] propanoate?
The canonical SMILES for [4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl] propanoate is CCC(=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] propanoate?
The InChIKey is RVSLSETWRAGFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2NO3/c1-2-22(28)30-18-12-10-16(11-13-18)15-6-8-17(9-7-15)21-14-29-24(27-21)23-19(25)4-3-5-20(23)26/h3-13,21H,2,14H2,1H3.
What are the key properties of [4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl] propanoate?
[4-[4-[2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazol-4-yl]phenyl]phenyl] propanoate has a molecular weight of 407.42 g/mol, XLogP of 5.47, 5 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] propanoate is sourced from PubChem (CID 22087383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).