methyl 2-heptyl-5-phenyl-1,3-oxazole-4-carboxylate

C18H23NO3 — CID 15646209

IUPACmethyl 2-heptyl-5-phenyl-1,3-oxazole-4-carboxylate
SMILESCCCCCCCc1nc(C(=O)OC)c(-c2ccccc2)o1
InChIInChI=1S/C18H23NO3/c1-3-4-5-6-10-13-15-19-16(18(20)21-2)17(22-15)14-11-8-7-9-12-14/h7-9,11-12H,3-6,10,13H2,1-2H3
InChIKeyJQWKIFLEXLTSLH-UHFFFAOYSA-N
MW301.39 g/mol
LogP4.64
Rot. Bonds8

About methyl 2-heptyl-5-phenyl-1,3-oxazole-4-carboxylate

methyl 2-heptyl-5-phenyl-1,3-oxazole-4-carboxylate (PubChem CID 15646209) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is methyl 2-heptyl-5-phenyl-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-heptyl-5-phenyl-1,3-oxazole-4-carboxylate
PubChem CID15646209
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Namemethyl 2-heptyl-5-phenyl-1,3-oxazole-4-carboxylate
SMILESCCCCCCCc1nc(C(=O)OC)c(-c2ccccc2)o1
InChIInChI=1S/C18H23NO3/c1-3-4-5-6-10-13-15-19-16(18(20)21-2)17(22-15)14-11-8-7-9-12-14/h7-9,11-12H,3-6,10,13H2,1-2H3
InChIKeyJQWKIFLEXLTSLH-UHFFFAOYSA-N
XLogP4.64
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.64
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-heptyl-5-phenyl-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-heptyl-5-phenyl-1,3-oxazole-4-carboxylate (CID 15646209) is methyl 2-heptyl-5-phenyl-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-heptyl-5-phenyl-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-heptyl-5-phenyl-1,3-oxazole-4-carboxylate is CCCCCCCc1nc(C(=O)OC)c(-c2ccccc2)o1.
What is the InChIKey of methyl 2-heptyl-5-phenyl-1,3-oxazole-4-carboxylate?
The InChIKey is JQWKIFLEXLTSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-3-4-5-6-10-13-15-19-16(18(20)21-2)17(22-15)14-11-8-7-9-12-14/h7-9,11-12H,3-6,10,13H2,1-2H3.
What are the key properties of methyl 2-heptyl-5-phenyl-1,3-oxazole-4-carboxylate?
methyl 2-heptyl-5-phenyl-1,3-oxazole-4-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-heptyl-5-phenyl-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 15646209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).