[5-(2-chloro-4-fluorophenyl)-3-(2,4-difluorophenyl)-1,2-oxazol-4-yl]-pyridin-3-ylmethanol

C21H12ClF3N2O2 — CID 58463288

IUPAC[5-(2-chloro-4-fluorophenyl)-3-(2,4-difluorophenyl)-1,2-oxazol-4-yl]-pyridin-3-ylmethanol
SMILESOC(c1cccnc1)c1c(-c2ccc(F)cc2F)noc1-c1ccc(F)cc1Cl
InChIInChI=1S/C21H12ClF3N2O2/c22-16-8-12(23)3-5-14(16)21-18(20(28)11-2-1-7-26-10-11)19(27-29-21)15-6-4-13(24)9-17(15)25/h1-10,20,28H
InChIKeyBUBJDEVOMATXCE-UHFFFAOYSA-N
MW416.79 g/mol
LogP5.56
Rot. Bonds4

About [5-(2-chloro-4-fluorophenyl)-3-(2,4-difluorophenyl)-1,2-oxazol-4-yl]-pyridin-3-ylmethanol

[5-(2-chloro-4-fluorophenyl)-3-(2,4-difluorophenyl)-1,2-oxazol-4-yl]-pyridin-3-ylmethanol (PubChem CID 58463288) has the molecular formula C21H12ClF3N2O2 and a molecular weight of 416.79 g/mol. Its IUPAC name is [5-(2-chloro-4-fluorophenyl)-3-(2,4-difluorophenyl)-1,2-oxazol-4-yl]-pyridin-3-ylmethanol.

Molecular Properties

Compound Name[5-(2-chloro-4-fluorophenyl)-3-(2,4-difluorophenyl)-1,2-oxazol-4-yl]-pyridin-3-ylmethanol
PubChem CID58463288
Molecular FormulaC21H12ClF3N2O2
Molecular Weight416.79 g/mol
Exact Mass416.05
IUPAC Name[5-(2-chloro-4-fluorophenyl)-3-(2,4-difluorophenyl)-1,2-oxazol-4-yl]-pyridin-3-ylmethanol
SMILESOC(c1cccnc1)c1c(-c2ccc(F)cc2F)noc1-c1ccc(F)cc1Cl
InChIInChI=1S/C21H12ClF3N2O2/c22-16-8-12(23)3-5-14(16)21-18(20(28)11-2-1-7-26-10-11)19(27-29-21)15-6-4-13(24)9-17(15)25/h1-10,20,28H
InChIKeyBUBJDEVOMATXCE-UHFFFAOYSA-N
XLogP5.56
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.79
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(2-chloro-4-fluorophenyl)-3-(2,4-difluorophenyl)-1,2-oxazol-4-yl]-pyridin-3-ylmethanol?
The IUPAC name of [5-(2-chloro-4-fluorophenyl)-3-(2,4-difluorophenyl)-1,2-oxazol-4-yl]-pyridin-3-ylmethanol (CID 58463288) is [5-(2-chloro-4-fluorophenyl)-3-(2,4-difluorophenyl)-1,2-oxazol-4-yl]-pyridin-3-ylmethanol.
What is the SMILES notation for [5-(2-chloro-4-fluorophenyl)-3-(2,4-difluorophenyl)-1,2-oxazol-4-yl]-pyridin-3-ylmethanol?
The canonical SMILES for [5-(2-chloro-4-fluorophenyl)-3-(2,4-difluorophenyl)-1,2-oxazol-4-yl]-pyridin-3-ylmethanol is OC(c1cccnc1)c1c(-c2ccc(F)cc2F)noc1-c1ccc(F)cc1Cl.
What is the InChIKey of [5-(2-chloro-4-fluorophenyl)-3-(2,4-difluorophenyl)-1,2-oxazol-4-yl]-pyridin-3-ylmethanol?
The InChIKey is BUBJDEVOMATXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF3N2O2/c22-16-8-12(23)3-5-14(16)21-18(20(28)11-2-1-7-26-10-11)19(27-29-21)15-6-4-13(24)9-17(15)25/h1-10,20,28H.
What are the key properties of [5-(2-chloro-4-fluorophenyl)-3-(2,4-difluorophenyl)-1,2-oxazol-4-yl]-pyridin-3-ylmethanol?
[5-(2-chloro-4-fluorophenyl)-3-(2,4-difluorophenyl)-1,2-oxazol-4-yl]-pyridin-3-ylmethanol has a molecular weight of 416.79 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chloro-4-fluorophenyl)-3-(2,4-difluorophenyl)-1,2-oxazol-4-yl]-pyridin-3-ylmethanol is sourced from PubChem (CID 58463288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).