6-chloro-4-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one

C18H11ClF3N3O4 — CID 30849920

IUPAC6-chloro-4-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(Cl)cc2N1Cc1nc(-c2ccc(OC(F)(F)F)cc2)no1
InChIInChI=1S/C18H11ClF3N3O4/c19-11-3-6-14-13(7-11)25(16(26)9-27-14)8-15-23-17(24-29-15)10-1-4-12(5-2-10)28-18(20,21)22/h1-7H,8-9H2
InChIKeyIOYKKRRTOILRML-UHFFFAOYSA-N
MW425.75 g/mol
LogP4.21
Rot. Bonds4

About 6-chloro-4-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one

6-chloro-4-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one (PubChem CID 30849920) has the molecular formula C18H11ClF3N3O4 and a molecular weight of 425.75 g/mol. Its IUPAC name is 6-chloro-4-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-4-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
PubChem CID30849920
Molecular FormulaC18H11ClF3N3O4
Molecular Weight425.75 g/mol
Exact Mass425.04
IUPAC Name6-chloro-4-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(Cl)cc2N1Cc1nc(-c2ccc(OC(F)(F)F)cc2)no1
InChIInChI=1S/C18H11ClF3N3O4/c19-11-3-6-14-13(7-11)25(16(26)9-27-14)8-15-23-17(24-29-15)10-1-4-12(5-2-10)28-18(20,21)22/h1-7H,8-9H2
InChIKeyIOYKKRRTOILRML-UHFFFAOYSA-N
XLogP4.21
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.75
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-4-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one (CID 30849920) is 6-chloro-4-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-4-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-4-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one is O=C1COc2ccc(Cl)cc2N1Cc1nc(-c2ccc(OC(F)(F)F)cc2)no1.
What is the InChIKey of 6-chloro-4-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is IOYKKRRTOILRML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N3O4/c19-11-3-6-14-13(7-11)25(16(26)9-27-14)8-15-23-17(24-29-15)10-1-4-12(5-2-10)28-18(20,21)22/h1-7H,8-9H2.
What are the key properties of 6-chloro-4-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
6-chloro-4-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 425.75 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 30849920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).