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

C16H10Cl2N2O3 — CID 7864870

IUPAC(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4-dichlorobenzoate
SMILESO=C(OCc1nc(-c2ccccc2)no1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H10Cl2N2O3/c17-12-7-6-11(8-13(12)18)16(21)22-9-14-19-15(20-23-14)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyHAFKBIMCEDLMPB-UHFFFAOYSA-N
MW349.17 g/mol
LogP4.40
Rot. Bonds4

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

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4-dichlorobenzoate (PubChem CID 7864870) has the molecular formula C16H10Cl2N2O3 and a molecular weight of 349.17 g/mol. Its IUPAC name is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4-dichlorobenzoate.

Molecular Properties

Compound Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4-dichlorobenzoate
PubChem CID7864870
Molecular FormulaC16H10Cl2N2O3
Molecular Weight349.17 g/mol
Exact Mass348.01
IUPAC Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4-dichlorobenzoate
SMILESO=C(OCc1nc(-c2ccccc2)no1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H10Cl2N2O3/c17-12-7-6-11(8-13(12)18)16(21)22-9-14-19-15(20-23-14)10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyHAFKBIMCEDLMPB-UHFFFAOYSA-N
XLogP4.40
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4-fluorobenzoate
CID 8764401
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4,5-trichloropyridine-2-carboxylate
CID 7649299
(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-chloroquinoline-4-carboxylate
CID 9009995
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl furan-3-carboxylate
CID 26985153
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-hydroxybenzoate
CID 9412685
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate
CID 9014275
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 1-oxidopyridin-1-ium-2-carboxylate
CID 7803294
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanylbenzoate
CID 8913504
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-acetylthiophene-2-carboxylate
CID 18100127
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethoxybenzoate
CID 40747862
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 9319558

Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4-dichlorobenzoate?
The IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4-dichlorobenzoate (CID 7864870) is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4-dichlorobenzoate.
What is the SMILES notation for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4-dichlorobenzoate?
The canonical SMILES for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4-dichlorobenzoate is O=C(OCc1nc(-c2ccccc2)no1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4-dichlorobenzoate?
The InChIKey is HAFKBIMCEDLMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N2O3/c17-12-7-6-11(8-13(12)18)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 3,4-dichlorobenzoate?
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4-dichlorobenzoate has a molecular weight of 349.17 g/mol, XLogP of 4.40, 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 3,4-dichlorobenzoate is sourced from PubChem (CID 7864870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).