methyl 8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]naphthalene-2-carboxylate

C21H16N2O3 — CID 58553629

IUPACmethyl 8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2cccc(-c3ccc(-c4noc(C)n4)cc3)c2c1
InChIInChI=1S/C21H16N2O3/c1-13-22-20(23-26-13)16-9-6-15(7-10-16)18-5-3-4-14-8-11-17(12-19(14)18)21(24)25-2/h3-12H,1-2H3
InChIKeyLTHGCWIOTRICQD-UHFFFAOYSA-N
MW344.37 g/mol
LogP4.65
Rot. Bonds3

About methyl 8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]naphthalene-2-carboxylate

methyl 8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]naphthalene-2-carboxylate (PubChem CID 58553629) has the molecular formula C21H16N2O3 and a molecular weight of 344.37 g/mol. Its IUPAC name is methyl 8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]naphthalene-2-carboxylate
PubChem CID58553629
Molecular FormulaC21H16N2O3
Molecular Weight344.37 g/mol
Exact Mass344.12
IUPAC Namemethyl 8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]naphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2cccc(-c3ccc(-c4noc(C)n4)cc3)c2c1
InChIInChI=1S/C21H16N2O3/c1-13-22-20(23-26-13)16-9-6-15(7-10-16)18-5-3-4-14-8-11-17(12-19(14)18)21(24)25-2/h3-12H,1-2H3
InChIKeyLTHGCWIOTRICQD-UHFFFAOYSA-N
XLogP4.65
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 3-(5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl)benzoate
CID 11208732
AC3056
CID 53429625
5-(2-Naphthyl)-3-phenyl-1,2,4-oxadiazole
CID 3241690
3-(4-(5-(4-Cyclohexylphenyl)-1,2,4-oxadiazol-3-yl)-3-methylphenyl)propanoic acid
CID 44412882
4-[5-(5,5,8,8-Tetramethyl-6,7-dihydronaphthalen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 155513060
5-(1-Naphthyl)-3-phenyl-1,2,4-oxadiazole
CID 659576
ethyl 4-(5-{(1R)-4-cyclohexyl-1-[2-(hydroxyamino)-2-oxoethyl]butyl}-1,2,4-oxadiazol-3-yl)benzoate
CID 16748677
5-(2,2'-Dimethylbiphenyl-4-YL)-3-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazole
CID 25256388
Unii-ZU57hfi5YM
CID 46932843
4-[3-(2-Methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 62925494
3-[3-(2-Methylphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 62925495
N-hydroxy-4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
CID 135358206

Frequently Asked Questions

What is the IUPAC name of methyl 8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]naphthalene-2-carboxylate?
The IUPAC name of methyl 8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]naphthalene-2-carboxylate (CID 58553629) is methyl 8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]naphthalene-2-carboxylate.
What is the SMILES notation for methyl 8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]naphthalene-2-carboxylate?
The canonical SMILES for methyl 8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]naphthalene-2-carboxylate is COC(=O)c1ccc2cccc(-c3ccc(-c4noc(C)n4)cc3)c2c1.
What is the InChIKey of methyl 8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]naphthalene-2-carboxylate?
The InChIKey is LTHGCWIOTRICQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3/c1-13-22-20(23-26-13)16-9-6-15(7-10-16)18-5-3-4-14-8-11-17(12-19(14)18)21(24)25-2/h3-12H,1-2H3.
What are the key properties of methyl 8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]naphthalene-2-carboxylate?
methyl 8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]naphthalene-2-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]naphthalene-2-carboxylate is sourced from PubChem (CID 58553629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).