3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-benzoxazol-2-one

C17H12ClN3O4 — CID 18870532

IUPAC3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1Cc1nnc(COc2ccc(Cl)cc2)o1
InChIInChI=1S/C17H12ClN3O4/c18-11-5-7-12(8-6-11)23-10-16-20-19-15(25-16)9-21-13-3-1-2-4-14(13)24-17(21)22/h1-8H,9-10H2
InChIKeyVSNYVLKHYYMICA-UHFFFAOYSA-N
MW357.75 g/mol
LogP3.26
Rot. Bonds5

About 3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-benzoxazol-2-one

3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-benzoxazol-2-one (PubChem CID 18870532) has the molecular formula C17H12ClN3O4 and a molecular weight of 357.75 g/mol. Its IUPAC name is 3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-benzoxazol-2-one
PubChem CID18870532
Molecular FormulaC17H12ClN3O4
Molecular Weight357.75 g/mol
Exact Mass357.05
IUPAC Name3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1Cc1nnc(COc2ccc(Cl)cc2)o1
InChIInChI=1S/C17H12ClN3O4/c18-11-5-7-12(8-6-11)23-10-16-20-19-15(25-16)9-21-13-3-1-2-4-14(13)24-17(21)22/h1-8H,9-10H2
InChIKeyVSNYVLKHYYMICA-UHFFFAOYSA-N
XLogP3.26
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.75
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-benzoxazol-2-one (CID 18870532) is 3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1Cc1nnc(COc2ccc(Cl)cc2)o1.
What is the InChIKey of 3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-benzoxazol-2-one?
The InChIKey is VSNYVLKHYYMICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O4/c18-11-5-7-12(8-6-11)23-10-16-20-19-15(25-16)9-21-13-3-1-2-4-14(13)24-17(21)22/h1-8H,9-10H2.
What are the key properties of 3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-benzoxazol-2-one?
3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-benzoxazol-2-one has a molecular weight of 357.75 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 18870532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).