5-[3-(2,6-dimethyl-4-phenylphenoxy)propyl]-3-methyl-1,2-oxazole

C21H23NO2 — CID 515980

IUPAC5-[3-(2,6-dimethyl-4-phenylphenoxy)propyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCOc2c(C)cc(-c3ccccc3)cc2C)on1
InChIInChI=1S/C21H23NO2/c1-15-12-19(18-8-5-4-6-9-18)13-16(2)21(15)23-11-7-10-20-14-17(3)22-24-20/h4-6,8-9,12-14H,7,10-11H2,1-3H3
InChIKeyAZIPAVAEKCTJBC-UHFFFAOYSA-N
MW321.42 g/mol
LogP5.28
Rot. Bonds6

About 5-[3-(2,6-dimethyl-4-phenylphenoxy)propyl]-3-methyl-1,2-oxazole

5-[3-(2,6-dimethyl-4-phenylphenoxy)propyl]-3-methyl-1,2-oxazole (PubChem CID 515980) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 5-[3-(2,6-dimethyl-4-phenylphenoxy)propyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[3-(2,6-dimethyl-4-phenylphenoxy)propyl]-3-methyl-1,2-oxazole
PubChem CID515980
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name5-[3-(2,6-dimethyl-4-phenylphenoxy)propyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCOc2c(C)cc(-c3ccccc3)cc2C)on1
InChIInChI=1S/C21H23NO2/c1-15-12-19(18-8-5-4-6-9-18)13-16(2)21(15)23-11-7-10-20-14-17(3)22-24-20/h4-6,8-9,12-14H,7,10-11H2,1-3H3
InChIKeyAZIPAVAEKCTJBC-UHFFFAOYSA-N
XLogP5.28
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.42
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-[3-(2,6-dimethyl-4-phenylphenoxy)propyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[3-(2,6-dimethyl-4-phenylphenoxy)propyl]-3-methyl-1,2-oxazole (CID 515980) is 5-[3-(2,6-dimethyl-4-phenylphenoxy)propyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[3-(2,6-dimethyl-4-phenylphenoxy)propyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[3-(2,6-dimethyl-4-phenylphenoxy)propyl]-3-methyl-1,2-oxazole is Cc1cc(CCCOc2c(C)cc(-c3ccccc3)cc2C)on1.
What is the InChIKey of 5-[3-(2,6-dimethyl-4-phenylphenoxy)propyl]-3-methyl-1,2-oxazole?
The InChIKey is AZIPAVAEKCTJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c1-15-12-19(18-8-5-4-6-9-18)13-16(2)21(15)23-11-7-10-20-14-17(3)22-24-20/h4-6,8-9,12-14H,7,10-11H2,1-3H3.
What are the key properties of 5-[3-(2,6-dimethyl-4-phenylphenoxy)propyl]-3-methyl-1,2-oxazole?
5-[3-(2,6-dimethyl-4-phenylphenoxy)propyl]-3-methyl-1,2-oxazole has a molecular weight of 321.42 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,6-dimethyl-4-phenylphenoxy)propyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 515980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).