(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-bromo-2-chlorobenzoate

C16H10BrClN2O3 — CID 7950615

IUPAC(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-bromo-2-chlorobenzoate
SMILESO=C(OCc1nc(-c2ccccc2)no1)c1cc(Br)ccc1Cl
InChIInChI=1S/C16H10BrClN2O3/c17-11-6-7-13(18)12(8-11)16(21)22-9-14-19-15(20-23-14)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeySKKGPILILPFXJR-UHFFFAOYSA-N
MW393.62 g/mol
LogP4.51
Rot. Bonds4

About (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-bromo-2-chlorobenzoate

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-bromo-2-chlorobenzoate (PubChem CID 7950615) has the molecular formula C16H10BrClN2O3 and a molecular weight of 393.62 g/mol. Its IUPAC name is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-bromo-2-chlorobenzoate.

Molecular Properties

Compound Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-bromo-2-chlorobenzoate
PubChem CID7950615
Molecular FormulaC16H10BrClN2O3
Molecular Weight393.62 g/mol
Exact Mass391.96
IUPAC Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-bromo-2-chlorobenzoate
SMILESO=C(OCc1nc(-c2ccccc2)no1)c1cc(Br)ccc1Cl
InChIInChI=1S/C16H10BrClN2O3/c17-11-6-7-13(18)12(8-11)16(21)22-9-14-19-15(20-23-14)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeySKKGPILILPFXJR-UHFFFAOYSA-N
XLogP4.51
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.62
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-bromo-2-chlorobenzoate?
The IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-bromo-2-chlorobenzoate (CID 7950615) is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-bromo-2-chlorobenzoate.
What is the SMILES notation for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-bromo-2-chlorobenzoate?
The canonical SMILES for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-bromo-2-chlorobenzoate is O=C(OCc1nc(-c2ccccc2)no1)c1cc(Br)ccc1Cl.
What is the InChIKey of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-bromo-2-chlorobenzoate?
The InChIKey is SKKGPILILPFXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrClN2O3/c17-11-6-7-13(18)12(8-11)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 5-bromo-2-chlorobenzoate?
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-bromo-2-chlorobenzoate has a molecular weight of 393.62 g/mol, XLogP of 4.51, 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 5-bromo-2-chlorobenzoate is sourced from PubChem (CID 7950615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).