1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol

C13H14Cl2N2O3 — CID 63349429

IUPAC1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol
SMILESCOCC(O)Cc1nc(Cc2c(Cl)cccc2Cl)no1
InChIInChI=1S/C13H14Cl2N2O3/c1-19-7-8(18)5-13-16-12(17-20-13)6-9-10(14)3-2-4-11(9)15/h2-4,8,18H,5-7H2,1H3
InChIKeyLYXCHLUHBVFSPY-UHFFFAOYSA-N
MW317.17 g/mol
LogP2.52
Rot. Bonds6

About 1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol

1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol (PubChem CID 63349429) has the molecular formula C13H14Cl2N2O3 and a molecular weight of 317.17 g/mol. Its IUPAC name is 1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol
PubChem CID63349429
Molecular FormulaC13H14Cl2N2O3
Molecular Weight317.17 g/mol
Exact Mass316.04
IUPAC Name1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol
SMILESCOCC(O)Cc1nc(Cc2c(Cl)cccc2Cl)no1
InChIInChI=1S/C13H14Cl2N2O3/c1-19-7-8(18)5-13-16-12(17-20-13)6-9-10(14)3-2-4-11(9)15/h2-4,8,18H,5-7H2,1H3
InChIKeyLYXCHLUHBVFSPY-UHFFFAOYSA-N
XLogP2.52
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol?
The IUPAC name of 1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol (CID 63349429) is 1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol is COCC(O)Cc1nc(Cc2c(Cl)cccc2Cl)no1.
What is the InChIKey of 1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol?
The InChIKey is LYXCHLUHBVFSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O3/c1-19-7-8(18)5-13-16-12(17-20-13)6-9-10(14)3-2-4-11(9)15/h2-4,8,18H,5-7H2,1H3.
What are the key properties of 1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol?
1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol has a molecular weight of 317.17 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol is sourced from PubChem (CID 63349429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).