6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3H-2-benzofuran-1-one

C18H10Cl2F3NO3 — CID 67044104

IUPAC6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3H-2-benzofuran-1-one
SMILESO=C1OCc2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc21
InChIInChI=1S/C18H10Cl2F3NO3/c19-12-4-11(5-13(20)6-12)17(18(21,22)23)7-15(24-27-17)9-1-2-10-8-26-16(25)14(10)3-9/h1-6H,7-8H2
InChIKeyVYWFLZTXXHWUKB-UHFFFAOYSA-N
MW416.18 g/mol
LogP5.25
Rot. Bonds2

About 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3H-2-benzofuran-1-one

6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3H-2-benzofuran-1-one (PubChem CID 67044104) has the molecular formula C18H10Cl2F3NO3 and a molecular weight of 416.18 g/mol. Its IUPAC name is 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3H-2-benzofuran-1-one
PubChem CID67044104
Molecular FormulaC18H10Cl2F3NO3
Molecular Weight416.18 g/mol
Exact Mass415.00
IUPAC Name6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3H-2-benzofuran-1-one
SMILESO=C1OCc2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc21
InChIInChI=1S/C18H10Cl2F3NO3/c19-12-4-11(5-13(20)6-12)17(18(21,22)23)7-15(24-27-17)9-1-2-10-8-26-16(25)14(10)3-9/h1-6H,7-8H2
InChIKeyVYWFLZTXXHWUKB-UHFFFAOYSA-N
XLogP5.25
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.18
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3H-2-benzofuran-1-one?
The IUPAC name of 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3H-2-benzofuran-1-one (CID 67044104) is 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3H-2-benzofuran-1-one is O=C1OCc2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc21.
What is the InChIKey of 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3H-2-benzofuran-1-one?
The InChIKey is VYWFLZTXXHWUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Cl2F3NO3/c19-12-4-11(5-13(20)6-12)17(18(21,22)23)7-15(24-27-17)9-1-2-10-8-26-16(25)14(10)3-9/h1-6H,7-8H2.
What are the key properties of 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3H-2-benzofuran-1-one?
6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3H-2-benzofuran-1-one has a molecular weight of 416.18 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 67044104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).