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

C22H25NO2 — CID 515981

IUPAC5-[3-[2,6-dimethyl-4-(3-methylphenyl)phenoxy]propyl]-3-methyl-1,2-oxazole
SMILESCc1cccc(-c2cc(C)c(OCCCc3cc(C)no3)c(C)c2)c1
InChIInChI=1S/C22H25NO2/c1-15-7-5-8-19(11-15)20-12-16(2)22(17(3)13-20)24-10-6-9-21-14-18(4)23-25-21/h5,7-8,11-14H,6,9-10H2,1-4H3
InChIKeyVXGLCWZHWYFUBF-UHFFFAOYSA-N
MW335.45 g/mol
LogP5.59
Rot. Bonds6

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

5-[3-[2,6-dimethyl-4-(3-methylphenyl)phenoxy]propyl]-3-methyl-1,2-oxazole (PubChem CID 515981) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 5-[3-[2,6-dimethyl-4-(3-methylphenyl)phenoxy]propyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[3-[2,6-dimethyl-4-(3-methylphenyl)phenoxy]propyl]-3-methyl-1,2-oxazole
PubChem CID515981
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name5-[3-[2,6-dimethyl-4-(3-methylphenyl)phenoxy]propyl]-3-methyl-1,2-oxazole
SMILESCc1cccc(-c2cc(C)c(OCCCc3cc(C)no3)c(C)c2)c1
InChIInChI=1S/C22H25NO2/c1-15-7-5-8-19(11-15)20-12-16(2)22(17(3)13-20)24-10-6-9-21-14-18(4)23-25-21/h5,7-8,11-14H,6,9-10H2,1-4H3
InChIKeyVXGLCWZHWYFUBF-UHFFFAOYSA-N
XLogP5.59
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.45
LogP ≤ 55.59
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-(3-methylphenyl)phenoxy]propyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[3-[2,6-dimethyl-4-(3-methylphenyl)phenoxy]propyl]-3-methyl-1,2-oxazole (CID 515981) is 5-[3-[2,6-dimethyl-4-(3-methylphenyl)phenoxy]propyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[3-[2,6-dimethyl-4-(3-methylphenyl)phenoxy]propyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[3-[2,6-dimethyl-4-(3-methylphenyl)phenoxy]propyl]-3-methyl-1,2-oxazole is Cc1cccc(-c2cc(C)c(OCCCc3cc(C)no3)c(C)c2)c1.
What is the InChIKey of 5-[3-[2,6-dimethyl-4-(3-methylphenyl)phenoxy]propyl]-3-methyl-1,2-oxazole?
The InChIKey is VXGLCWZHWYFUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2/c1-15-7-5-8-19(11-15)20-12-16(2)22(17(3)13-20)24-10-6-9-21-14-18(4)23-25-21/h5,7-8,11-14H,6,9-10H2,1-4H3.
What are the key properties of 5-[3-[2,6-dimethyl-4-(3-methylphenyl)phenoxy]propyl]-3-methyl-1,2-oxazole?
5-[3-[2,6-dimethyl-4-(3-methylphenyl)phenoxy]propyl]-3-methyl-1,2-oxazole has a molecular weight of 335.45 g/mol, XLogP of 5.59, 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-(3-methylphenyl)phenoxy]propyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 515981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).