methyl 2-octyl-1,3-benzoxazole-6-carboxylate

C17H23NO3 — CID 10732176

IUPACmethyl 2-octyl-1,3-benzoxazole-6-carboxylate
SMILESCCCCCCCCc1nc2ccc(C(=O)OC)cc2o1
InChIInChI=1S/C17H23NO3/c1-3-4-5-6-7-8-9-16-18-14-11-10-13(17(19)20-2)12-15(14)21-16/h10-12H,3-9H2,1-2H3
InChIKeyLSLUMBUVEMZHAZ-UHFFFAOYSA-N
MW289.38 g/mol
LogP4.52
Rot. Bonds8

About methyl 2-octyl-1,3-benzoxazole-6-carboxylate

methyl 2-octyl-1,3-benzoxazole-6-carboxylate (PubChem CID 10732176) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is methyl 2-octyl-1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-octyl-1,3-benzoxazole-6-carboxylate
PubChem CID10732176
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Namemethyl 2-octyl-1,3-benzoxazole-6-carboxylate
SMILESCCCCCCCCc1nc2ccc(C(=O)OC)cc2o1
InChIInChI=1S/C17H23NO3/c1-3-4-5-6-7-8-9-16-18-14-11-10-13(17(19)20-2)12-15(14)21-16/h10-12H,3-9H2,1-2H3
InChIKeyLSLUMBUVEMZHAZ-UHFFFAOYSA-N
XLogP4.52
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methylsulfanyl-1,3-benzoxazole-6-carboxylate
CID 59603330
methyl 2-(ethylaminomethyl)-1,3-benzoxazole-5-carboxylate
CID 83949095
methyl 2-[[4-(methoxycarbonylamino)phenoxy]methyl]-1,3-benzoxazole-6-carboxylate
CID 18932089
methyl 2-(bromomethyl)-1,3-benzoxazole-5-carboxylate
CID 19917455
2-hexyl-5-methoxy-1,3-benzoxazole
CID 11276348
2-butyl-1,3-benzoxazole-5-carboxylic acid
CID 2763366
methyl 5-undecyl-1,3,4-oxadiazole-2-carboxylate
CID 115960722
2-pentyl-1,3-benzoxazole
CID 23425
6-O-methyl 2-O-(4-pentylphenyl) naphthalene-2,6-dicarboxylate
CID 611612
(E)-3-(6-methoxycarbonyl-1,3-benzoxazol-2-yl)prop-2-enoic acid
CID 84632665
methyl 2-heptyl-5-phenyl-1,3-oxazole-4-carboxylate
CID 15646209
methyl 4-methyl-2-pentyl-1,3-oxazole-5-carboxylate
CID 132501836

Frequently Asked Questions

What is the IUPAC name of methyl 2-octyl-1,3-benzoxazole-6-carboxylate?
The IUPAC name of methyl 2-octyl-1,3-benzoxazole-6-carboxylate (CID 10732176) is methyl 2-octyl-1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for methyl 2-octyl-1,3-benzoxazole-6-carboxylate?
The canonical SMILES for methyl 2-octyl-1,3-benzoxazole-6-carboxylate is CCCCCCCCc1nc2ccc(C(=O)OC)cc2o1.
What is the InChIKey of methyl 2-octyl-1,3-benzoxazole-6-carboxylate?
The InChIKey is LSLUMBUVEMZHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-3-4-5-6-7-8-9-16-18-14-11-10-13(17(19)20-2)12-15(14)21-16/h10-12H,3-9H2,1-2H3.
What are the key properties of methyl 2-octyl-1,3-benzoxazole-6-carboxylate?
methyl 2-octyl-1,3-benzoxazole-6-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 4.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-octyl-1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 10732176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).