5-[3-[4-(3,4-dimethylphenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole

C23H27NO2 — CID 11695975

IUPAC5-[3-[4-(3,4-dimethylphenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCOc2c(C)cc(-c3ccc(C)c(C)c3)cc2C)on1
InChIInChI=1S/C23H27NO2/c1-15-8-9-20(11-16(15)2)21-12-17(3)23(18(4)13-21)25-10-6-7-22-14-19(5)24-26-22/h8-9,11-14H,6-7,10H2,1-5H3
InChIKeyDDAKZNBHTBXFDP-UHFFFAOYSA-N
MW349.47 g/mol
LogP5.90
Rot. Bonds6

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

5-[3-[4-(3,4-dimethylphenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole (PubChem CID 11695975) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is 5-[3-[4-(3,4-dimethylphenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[3-[4-(3,4-dimethylphenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole
PubChem CID11695975
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name5-[3-[4-(3,4-dimethylphenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCOc2c(C)cc(-c3ccc(C)c(C)c3)cc2C)on1
InChIInChI=1S/C23H27NO2/c1-15-8-9-20(11-16(15)2)21-12-17(3)23(18(4)13-21)25-10-6-7-22-14-19(5)24-26-22/h8-9,11-14H,6-7,10H2,1-5H3
InChIKeyDDAKZNBHTBXFDP-UHFFFAOYSA-N
XLogP5.90
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.47
LogP ≤ 55.90
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-[4-(3,4-dimethylphenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[3-[4-(3,4-dimethylphenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole (CID 11695975) is 5-[3-[4-(3,4-dimethylphenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[3-[4-(3,4-dimethylphenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[3-[4-(3,4-dimethylphenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole is Cc1cc(CCCOc2c(C)cc(-c3ccc(C)c(C)c3)cc2C)on1.
What is the InChIKey of 5-[3-[4-(3,4-dimethylphenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole?
The InChIKey is DDAKZNBHTBXFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO2/c1-15-8-9-20(11-16(15)2)21-12-17(3)23(18(4)13-21)25-10-6-7-22-14-19(5)24-26-22/h8-9,11-14H,6-7,10H2,1-5H3.
What are the key properties of 5-[3-[4-(3,4-dimethylphenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole?
5-[3-[4-(3,4-dimethylphenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole has a molecular weight of 349.47 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(3,4-dimethylphenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 11695975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).