(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4,5-trichloropyridine-2-carboxylate

C15H8Cl3N3O3 — CID 7649299

IUPAC(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(OCc1nc(-c2ccccc2)no1)c1ncc(Cl)c(Cl)c1Cl
InChIInChI=1S/C15H8Cl3N3O3/c16-9-6-19-13(12(18)11(9)17)15(22)23-7-10-20-14(21-24-10)8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyBFTSAEZBMNBGNS-UHFFFAOYSA-N
MW384.61 g/mol
LogP4.45
Rot. Bonds4

About (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4,5-trichloropyridine-2-carboxylate

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 7649299) has the molecular formula C15H8Cl3N3O3 and a molecular weight of 384.61 g/mol. Its IUPAC name is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4,5-trichloropyridine-2-carboxylate
PubChem CID7649299
Molecular FormulaC15H8Cl3N3O3
Molecular Weight384.61 g/mol
Exact Mass382.96
IUPAC Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(OCc1nc(-c2ccccc2)no1)c1ncc(Cl)c(Cl)c1Cl
InChIInChI=1S/C15H8Cl3N3O3/c16-9-6-19-13(12(18)11(9)17)15(22)23-7-10-20-14(21-24-10)8-4-2-1-3-5-8/h1-6H,7H2
InChIKeyBFTSAEZBMNBGNS-UHFFFAOYSA-N
XLogP4.45
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.61
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4-dichlorobenzoate
CID 7864870
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloroquinoline-4-carboxylate
CID 9009995
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl furan-3-carboxylate
CID 26985153
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4-fluorobenzoate
CID 8764401
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate
CID 18100157
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethoxybenzoate
CID 8607847
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 1-oxidopyridin-1-ium-2-carboxylate
CID 7803294
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-acetylthiophene-2-carboxylate
CID 18100127
5-[(2,3-dichlorophenoxy)methyl]-3-phenyl-1,2,4-oxadiazole
CID 7611454
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylbenzoate
CID 8512172
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(4-chlorophenyl)propanoate
CID 134031490
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethylsulfonylbenzoate
CID 8857809

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4,5-trichloropyridine-2-carboxylate (CID 7649299) is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4,5-trichloropyridine-2-carboxylate is O=C(OCc1nc(-c2ccccc2)no1)c1ncc(Cl)c(Cl)c1Cl.
What is the InChIKey of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is BFTSAEZBMNBGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl3N3O3/c16-9-6-19-13(12(18)11(9)17)15(22)23-7-10-20-14(21-24-10)8-4-2-1-3-5-8/h1-6H,7H2.
What are the key properties of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4,5-trichloropyridine-2-carboxylate?
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 384.61 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 7649299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).