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

C13H14Cl2N2O3 — CID 63349821

IUPAC1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol
SMILESCOCC(O)Cc1nc(Cc2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C13H14Cl2N2O3/c1-19-7-9(18)6-13-16-12(17-20-13)5-8-2-3-10(14)11(15)4-8/h2-4,9,18H,5-7H2,1H3
InChIKeyXGENTBRBPKZCMP-UHFFFAOYSA-N
MW317.17 g/mol
LogP2.52
Rot. Bonds6

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

1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol (PubChem CID 63349821) has the molecular formula C13H14Cl2N2O3 and a molecular weight of 317.17 g/mol. Its IUPAC name is 1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol
PubChem CID63349821
Molecular FormulaC13H14Cl2N2O3
Molecular Weight317.17 g/mol
Exact Mass316.04
IUPAC Name1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol
SMILESCOCC(O)Cc1nc(Cc2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C13H14Cl2N2O3/c1-19-7-9(18)6-13-16-12(17-20-13)5-8-2-3-10(14)11(15)4-8/h2-4,9,18H,5-7H2,1H3
InChIKeyXGENTBRBPKZCMP-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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Related Compounds

1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol
CID 63349395
1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63349735
1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol
CID 63349429
1-[3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol
CID 63349681
1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol
CID 63349736
methyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate
CID 79474355
1-methoxy-3-[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 63345709
1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 63349689
1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 55202789
1-amino-3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
CID 66002579
3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
CID 63345293
3-hydroxy-4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106524386

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol?
The IUPAC name of 1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol (CID 63349821) is 1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol is COCC(O)Cc1nc(Cc2ccc(Cl)c(Cl)c2)no1.
What is the InChIKey of 1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol?
The InChIKey is XGENTBRBPKZCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O3/c1-19-7-9(18)6-13-16-12(17-20-13)5-8-2-3-10(14)11(15)4-8/h2-4,9,18H,5-7H2,1H3.
What are the key properties of 1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol?
1-[3-[(3,4-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-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol is sourced from PubChem (CID 63349821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).