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

C21H21F2NO2 — CID 515999

IUPAC5-[3-[4-(3,4-difluorophenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCOc2c(C)cc(-c3ccc(F)c(F)c3)cc2C)on1
InChIInChI=1S/C21H21F2NO2/c1-13-9-17(16-6-7-19(22)20(23)12-16)10-14(2)21(13)25-8-4-5-18-11-15(3)24-26-18/h6-7,9-12H,4-5,8H2,1-3H3
InChIKeyFJUUQRSBWNVEJD-UHFFFAOYSA-N
MW357.40 g/mol
LogP5.56
Rot. Bonds6

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

5-[3-[4-(3,4-difluorophenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole (PubChem CID 515999) has the molecular formula C21H21F2NO2 and a molecular weight of 357.40 g/mol. Its IUPAC name is 5-[3-[4-(3,4-difluorophenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[3-[4-(3,4-difluorophenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole
PubChem CID515999
Molecular FormulaC21H21F2NO2
Molecular Weight357.40 g/mol
Exact Mass357.15
IUPAC Name5-[3-[4-(3,4-difluorophenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole
SMILESCc1cc(CCCOc2c(C)cc(-c3ccc(F)c(F)c3)cc2C)on1
InChIInChI=1S/C21H21F2NO2/c1-13-9-17(16-6-7-19(22)20(23)12-16)10-14(2)21(13)25-8-4-5-18-11-15(3)24-26-18/h6-7,9-12H,4-5,8H2,1-3H3
InChIKeyFJUUQRSBWNVEJD-UHFFFAOYSA-N
XLogP5.56
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.40
LogP ≤ 55.56
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-difluorophenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[3-[4-(3,4-difluorophenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole (CID 515999) is 5-[3-[4-(3,4-difluorophenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[3-[4-(3,4-difluorophenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[3-[4-(3,4-difluorophenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole is Cc1cc(CCCOc2c(C)cc(-c3ccc(F)c(F)c3)cc2C)on1.
What is the InChIKey of 5-[3-[4-(3,4-difluorophenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole?
The InChIKey is FJUUQRSBWNVEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO2/c1-13-9-17(16-6-7-19(22)20(23)12-16)10-14(2)21(13)25-8-4-5-18-11-15(3)24-26-18/h6-7,9-12H,4-5,8H2,1-3H3.
What are the key properties of 5-[3-[4-(3,4-difluorophenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole?
5-[3-[4-(3,4-difluorophenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole has a molecular weight of 357.40 g/mol, XLogP of 5.56, 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-difluorophenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 515999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).