[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl hexanoate

C15H17ClN2O3 — CID 78759935

IUPAC[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl hexanoate
SMILESCCCCCC(=O)OCc1nnc(-c2ccccc2Cl)o1
InChIInChI=1S/C15H17ClN2O3/c1-2-3-4-9-14(19)20-10-13-17-18-15(21-13)11-7-5-6-8-12(11)16/h5-8H,2-4,9-10H2,1H3
InChIKeyKXLWOIGUBXWNGT-UHFFFAOYSA-N
MW308.76 g/mol
LogP4.01
Rot. Bonds7

About [5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl hexanoate

[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl hexanoate (PubChem CID 78759935) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.76 g/mol. Its IUPAC name is [5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl hexanoate.

Molecular Properties

Compound Name[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl hexanoate
PubChem CID78759935
Molecular FormulaC15H17ClN2O3
Molecular Weight308.76 g/mol
Exact Mass308.09
IUPAC Name[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl hexanoate
SMILESCCCCCC(=O)OCc1nnc(-c2ccccc2Cl)o1
InChIInChI=1S/C15H17ClN2O3/c1-2-3-4-9-14(19)20-10-13-17-18-15(21-13)11-7-5-6-8-12(11)16/h5-8H,2-4,9-10H2,1H3
InChIKeyKXLWOIGUBXWNGT-UHFFFAOYSA-N
XLogP4.01
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl butanoate
CID 78761992
[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,3-dimethylbutanoate
CID 78760319
[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 78760380
[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 9440946
3-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-octylpropanamide
CID 18859405
1-[4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methoxy]phenyl]propan-1-one
CID 78801452
5-(2-chlorophenyl)-N-pentyl-1,3,4-oxadiazole-2-carboxamide
CID 110391277
[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 41209311
methyl 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-methylamino]acetate
CID 60670430
propan-2-yl 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl-propylamino]acetate
CID 78825656
[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylate
CID 78860670
3-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-(3-methoxypropyl)propanamide
CID 110334461

Frequently Asked Questions

What is the IUPAC name of [5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl hexanoate?
The IUPAC name of [5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl hexanoate (CID 78759935) is [5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl hexanoate.
What is the SMILES notation for [5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl hexanoate?
The canonical SMILES for [5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl hexanoate is CCCCCC(=O)OCc1nnc(-c2ccccc2Cl)o1.
What is the InChIKey of [5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl hexanoate?
The InChIKey is KXLWOIGUBXWNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3/c1-2-3-4-9-14(19)20-10-13-17-18-15(21-13)11-7-5-6-8-12(11)16/h5-8H,2-4,9-10H2,1H3.
What are the key properties of [5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl hexanoate?
[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl hexanoate has a molecular weight of 308.76 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl hexanoate is sourced from PubChem (CID 78759935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).