methyl 2-[3-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethyl]-4,5-dihydro-1,2-oxazol-5-yl]acetate

C23H26FNO3 — CID 54381644

IUPACmethyl 2-[3-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethyl]-4,5-dihydro-1,2-oxazol-5-yl]acetate
SMILESCOC(=O)CC1CC(CCc2c(C)cc(C)cc2-c2ccc(F)c(C)c2)=NO1
InChIInChI=1S/C23H26FNO3/c1-14-9-15(2)20(21(10-14)17-5-8-22(24)16(3)11-17)7-6-18-12-19(28-25-18)13-23(26)27-4/h5,8-11,19H,6-7,12-13H2,1-4H3
InChIKeyVAILPJYAGDRUKF-UHFFFAOYSA-N
MW383.46 g/mol
LogP5.06
Rot. Bonds6

About methyl 2-[3-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethyl]-4,5-dihydro-1,2-oxazol-5-yl]acetate

methyl 2-[3-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethyl]-4,5-dihydro-1,2-oxazol-5-yl]acetate (PubChem CID 54381644) has the molecular formula C23H26FNO3 and a molecular weight of 383.46 g/mol. Its IUPAC name is methyl 2-[3-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethyl]-4,5-dihydro-1,2-oxazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethyl]-4,5-dihydro-1,2-oxazol-5-yl]acetate
PubChem CID54381644
Molecular FormulaC23H26FNO3
Molecular Weight383.46 g/mol
Exact Mass383.19
IUPAC Namemethyl 2-[3-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethyl]-4,5-dihydro-1,2-oxazol-5-yl]acetate
SMILESCOC(=O)CC1CC(CCc2c(C)cc(C)cc2-c2ccc(F)c(C)c2)=NO1
InChIInChI=1S/C23H26FNO3/c1-14-9-15(2)20(21(10-14)17-5-8-22(24)16(3)11-17)7-6-18-12-19(28-25-18)13-23(26)27-4/h5,8-11,19H,6-7,12-13H2,1-4H3
InChIKeyVAILPJYAGDRUKF-UHFFFAOYSA-N
XLogP5.06
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.46
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[3-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethyl]-4,5-dihydro-1,2-oxazol-5-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethyl]-4,5-dihydro-1,2-oxazol-5-yl]acetate?
The IUPAC name of methyl 2-[3-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethyl]-4,5-dihydro-1,2-oxazol-5-yl]acetate (CID 54381644) is methyl 2-[3-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethyl]-4,5-dihydro-1,2-oxazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[3-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethyl]-4,5-dihydro-1,2-oxazol-5-yl]acetate?
The canonical SMILES for methyl 2-[3-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethyl]-4,5-dihydro-1,2-oxazol-5-yl]acetate is COC(=O)CC1CC(CCc2c(C)cc(C)cc2-c2ccc(F)c(C)c2)=NO1.
What is the InChIKey of methyl 2-[3-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethyl]-4,5-dihydro-1,2-oxazol-5-yl]acetate?
The InChIKey is VAILPJYAGDRUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO3/c1-14-9-15(2)20(21(10-14)17-5-8-22(24)16(3)11-17)7-6-18-12-19(28-25-18)13-23(26)27-4/h5,8-11,19H,6-7,12-13H2,1-4H3.
What are the key properties of methyl 2-[3-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethyl]-4,5-dihydro-1,2-oxazol-5-yl]acetate?
methyl 2-[3-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethyl]-4,5-dihydro-1,2-oxazol-5-yl]acetate has a molecular weight of 383.46 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethyl]-4,5-dihydro-1,2-oxazol-5-yl]acetate is sourced from PubChem (CID 54381644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).