octyl 2-phenyl-1,3-oxazole-4-carboxylate

C18H23NO3 — CID 71458299

IUPACoctyl 2-phenyl-1,3-oxazole-4-carboxylate
SMILESCCCCCCCCOC(=O)c1coc(-c2ccccc2)n1
InChIInChI=1S/C18H23NO3/c1-2-3-4-5-6-10-13-21-18(20)16-14-22-17(19-16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3
InChIKeyHXIULGIGIUDLIN-UHFFFAOYSA-N
MW301.39 g/mol
LogP4.86
Rot. Bonds9

About octyl 2-phenyl-1,3-oxazole-4-carboxylate

octyl 2-phenyl-1,3-oxazole-4-carboxylate (PubChem CID 71458299) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is octyl 2-phenyl-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nameoctyl 2-phenyl-1,3-oxazole-4-carboxylate
PubChem CID71458299
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Nameoctyl 2-phenyl-1,3-oxazole-4-carboxylate
SMILESCCCCCCCCOC(=O)c1coc(-c2ccccc2)n1
InChIInChI=1S/C18H23NO3/c1-2-3-4-5-6-10-13-21-18(20)16-14-22-17(19-16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3
InChIKeyHXIULGIGIUDLIN-UHFFFAOYSA-N
XLogP4.86
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.86
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

6-O-decyl 2-O-nonyl pyridine-2,6-dicarboxylate
CID 91725154
2-O-butyl 6-O-dodecyl pyridine-2,6-dicarboxylate
CID 91735947
2-O-octyl 6-O-(3-phenylpropyl) pyridine-2,6-dicarboxylate
CID 91710093
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421
hexyl benzoate
CID 23235
2-O-ethyl 6-O-tridecyl pyridine-2,6-dicarboxylate
CID 91732217
butyl benzoate;hexyl benzoate
CID 22163024
CID 172820816
CID 172820816
benzene;dioctyl benzene-1,2-dicarboxylate;zinc
CID 174864297
CID 162308343
CID 162308343
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
diicosyl benzene-1,2-dicarboxylate
CID 22491819

Frequently Asked Questions

What is the IUPAC name of octyl 2-phenyl-1,3-oxazole-4-carboxylate?
The IUPAC name of octyl 2-phenyl-1,3-oxazole-4-carboxylate (CID 71458299) is octyl 2-phenyl-1,3-oxazole-4-carboxylate.
What is the SMILES notation for octyl 2-phenyl-1,3-oxazole-4-carboxylate?
The canonical SMILES for octyl 2-phenyl-1,3-oxazole-4-carboxylate is CCCCCCCCOC(=O)c1coc(-c2ccccc2)n1.
What is the InChIKey of octyl 2-phenyl-1,3-oxazole-4-carboxylate?
The InChIKey is HXIULGIGIUDLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-2-3-4-5-6-10-13-21-18(20)16-14-22-17(19-16)15-11-8-7-9-12-15/h7-9,11-12,14H,2-6,10,13H2,1H3.
What are the key properties of octyl 2-phenyl-1,3-oxazole-4-carboxylate?
octyl 2-phenyl-1,3-oxazole-4-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 4.86, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-phenyl-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 71458299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).