methyl 4-(3-butyl-1,2,4-oxadiazol-5-yl)benzoate

C14H16N2O3 — CID 59913410

IUPACmethyl 4-(3-butyl-1,2,4-oxadiazol-5-yl)benzoate
SMILESCCCCc1noc(-c2ccc(C(=O)OC)cc2)n1
InChIInChI=1S/C14H16N2O3/c1-3-4-5-12-15-13(19-16-12)10-6-8-11(9-7-10)14(17)18-2/h6-9H,3-5H2,1-2H3
InChIKeyMSFQGBCUYOMBGS-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.87
Rot. Bonds5

About methyl 4-(3-butyl-1,2,4-oxadiazol-5-yl)benzoate

methyl 4-(3-butyl-1,2,4-oxadiazol-5-yl)benzoate (PubChem CID 59913410) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl 4-(3-butyl-1,2,4-oxadiazol-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-butyl-1,2,4-oxadiazol-5-yl)benzoate
PubChem CID59913410
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Namemethyl 4-(3-butyl-1,2,4-oxadiazol-5-yl)benzoate
SMILESCCCCc1noc(-c2ccc(C(=O)OC)cc2)n1
InChIInChI=1S/C14H16N2O3/c1-3-4-5-12-15-13(19-16-12)10-6-8-11(9-7-10)14(17)18-2/h6-9H,3-5H2,1-2H3
InChIKeyMSFQGBCUYOMBGS-UHFFFAOYSA-N
XLogP2.87
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(3-butyl-1,2,4-oxadiazol-5-yl)methoxy]benzoate
CID 60724693
methyl 4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzoate
CID 38901917
5-(1-methylpyridin-1-ium-4-yl)-3-undecyl-1,2,4-oxadiazole
CID 101425846
4-(3-butyl-1,2,4-oxadiazol-5-yl)-N-[(2,2-dimethylcyclopentyl)methyl]benzamide
CID 59913448
4-(3-ethyl-1,2,4-oxadiazol-5-yl)benzoic acid
CID 42553350
methyl 4-[4-(4-propylphenyl)phenyl]benzoate
CID 142331537
methyl 4-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoate
CID 19657942
methyl 4-[4-[2,4,5-tris(2-dodecylpyrimidin-5-yl)-3,6-bis[4-(4-methoxycarbonylphenyl)phenyl]phenyl]phenyl]benzoate
CID 132595452
hexane;methyl 4-methylbenzoate
CID 143689226
methyl 3-chloro-4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzoate
CID 55578098
N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]pentanamide
CID 50747831
methyl 4-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoate
CID 6461496

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-butyl-1,2,4-oxadiazol-5-yl)benzoate?
The IUPAC name of methyl 4-(3-butyl-1,2,4-oxadiazol-5-yl)benzoate (CID 59913410) is methyl 4-(3-butyl-1,2,4-oxadiazol-5-yl)benzoate.
What is the SMILES notation for methyl 4-(3-butyl-1,2,4-oxadiazol-5-yl)benzoate?
The canonical SMILES for methyl 4-(3-butyl-1,2,4-oxadiazol-5-yl)benzoate is CCCCc1noc(-c2ccc(C(=O)OC)cc2)n1.
What is the InChIKey of methyl 4-(3-butyl-1,2,4-oxadiazol-5-yl)benzoate?
The InChIKey is MSFQGBCUYOMBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-3-4-5-12-15-13(19-16-12)10-6-8-11(9-7-10)14(17)18-2/h6-9H,3-5H2,1-2H3.
What are the key properties of methyl 4-(3-butyl-1,2,4-oxadiazol-5-yl)benzoate?
methyl 4-(3-butyl-1,2,4-oxadiazol-5-yl)benzoate has a molecular weight of 260.29 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-butyl-1,2,4-oxadiazol-5-yl)benzoate is sourced from PubChem (CID 59913410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).