3-tert-butyl-5-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one

C15H18ClFN2O3 — CID 67928713

IUPAC3-tert-butyl-5-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one
SMILESCC(C)Oc1cc(-c2nn(C(C)(C)C)c(=O)o2)c(F)cc1Cl
InChIInChI=1S/C15H18ClFN2O3/c1-8(2)21-12-6-9(11(17)7-10(12)16)13-18-19(14(20)22-13)15(3,4)5/h6-8H,1-5H3
InChIKeyKNMKSPCHBKNHBB-UHFFFAOYSA-N
MW328.77 g/mol
LogP3.84
Rot. Bonds3

About 3-tert-butyl-5-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one

3-tert-butyl-5-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one (PubChem CID 67928713) has the molecular formula C15H18ClFN2O3 and a molecular weight of 328.77 g/mol. Its IUPAC name is 3-tert-butyl-5-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-tert-butyl-5-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one
PubChem CID67928713
Molecular FormulaC15H18ClFN2O3
Molecular Weight328.77 g/mol
Exact Mass328.10
IUPAC Name3-tert-butyl-5-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one
SMILESCC(C)Oc1cc(-c2nn(C(C)(C)C)c(=O)o2)c(F)cc1Cl
InChIInChI=1S/C15H18ClFN2O3/c1-8(2)21-12-6-9(11(17)7-10(12)16)13-18-19(14(20)22-13)15(3,4)5/h6-8H,1-5H3
InChIKeyKNMKSPCHBKNHBB-UHFFFAOYSA-N
XLogP3.84
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.77
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-3H-1,3,4-oxadiazol-2-one
CID 22365358
ethyl N-[1-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)ethylideneamino]carbamate
CID 139794452
5-(2,4-dichloro-5-propan-2-yloxyphenyl)-3H-1,3,4-oxadiazol-2-one
CID 21656094

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-tert-butyl-5-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one (CID 67928713) is 3-tert-butyl-5-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-tert-butyl-5-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-tert-butyl-5-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one is CC(C)Oc1cc(-c2nn(C(C)(C)C)c(=O)o2)c(F)cc1Cl.
What is the InChIKey of 3-tert-butyl-5-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one?
The InChIKey is KNMKSPCHBKNHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2O3/c1-8(2)21-12-6-9(11(17)7-10(12)16)13-18-19(14(20)22-13)15(3,4)5/h6-8H,1-5H3.
What are the key properties of 3-tert-butyl-5-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one?
3-tert-butyl-5-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one has a molecular weight of 328.77 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 67928713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).