(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4-fluorobenzoate

C16H10ClFN2O3 — CID 8764401

IUPAC(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4-fluorobenzoate
SMILESO=C(OCc1nc(-c2ccccc2)no1)c1ccc(F)cc1Cl
InChIInChI=1S/C16H10ClFN2O3/c17-13-8-11(18)6-7-12(13)16(21)22-9-14-19-15(20-23-14)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyFFGWJLMOQJTCLX-UHFFFAOYSA-N
MW332.72 g/mol
LogP3.89
Rot. Bonds4

About (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4-fluorobenzoate

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4-fluorobenzoate (PubChem CID 8764401) has the molecular formula C16H10ClFN2O3 and a molecular weight of 332.72 g/mol. Its IUPAC name is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4-fluorobenzoate
PubChem CID8764401
Molecular FormulaC16H10ClFN2O3
Molecular Weight332.72 g/mol
Exact Mass332.04
IUPAC Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4-fluorobenzoate
SMILESO=C(OCc1nc(-c2ccccc2)no1)c1ccc(F)cc1Cl
InChIInChI=1S/C16H10ClFN2O3/c17-13-8-11(18)6-7-12(13)16(21)22-9-14-19-15(20-23-14)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyFFGWJLMOQJTCLX-UHFFFAOYSA-N
XLogP3.89
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.72
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4-fluorobenzoate
CID 8520210
[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4-fluorobenzoate
CID 46856643
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4-dichlorobenzoate
CID 7864870
[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-difluorobenzoate
CID 46856583
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloroquinoline-4-carboxylate
CID 9009995
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-chloro-2-fluorobenzoate
CID 8664385
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4,5-difluorobenzoate
CID 16528234
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-chlorobenzoate
CID 16600204
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromo-4-fluorobenzoate
CID 8837591
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethoxybenzoate
CID 8607847
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate
CID 8624911
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylsulfonylbenzoate
CID 18171214

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4-fluorobenzoate?
The IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4-fluorobenzoate (CID 8764401) is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4-fluorobenzoate.
What is the SMILES notation for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4-fluorobenzoate?
The canonical SMILES for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4-fluorobenzoate is O=C(OCc1nc(-c2ccccc2)no1)c1ccc(F)cc1Cl.
What is the InChIKey of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4-fluorobenzoate?
The InChIKey is FFGWJLMOQJTCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN2O3/c17-13-8-11(18)6-7-12(13)16(21)22-9-14-19-15(20-23-14)10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4-fluorobenzoate?
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4-fluorobenzoate has a molecular weight of 332.72 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4-fluorobenzoate is sourced from PubChem (CID 8764401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).