methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-methylphenyl)methyl]benzoate

C21H21NO3 — CID 147155433

IUPACmethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-methylphenyl)methyl]benzoate
SMILESCOC(=O)c1cc(-c2c(C)noc2C)ccc1Cc1ccc(C)cc1
InChIInChI=1S/C21H21NO3/c1-13-5-7-16(8-6-13)11-17-9-10-18(12-19(17)21(23)24-4)20-14(2)22-25-15(20)3/h5-10,12H,11H2,1-4H3
InChIKeyBUURFDSZEJJPCT-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.64
Rot. Bonds4

About methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-methylphenyl)methyl]benzoate

methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-methylphenyl)methyl]benzoate (PubChem CID 147155433) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-methylphenyl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-methylphenyl)methyl]benzoate
PubChem CID147155433
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Namemethyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-methylphenyl)methyl]benzoate
SMILESCOC(=O)c1cc(-c2c(C)noc2C)ccc1Cc1ccc(C)cc1
InChIInChI=1S/C21H21NO3/c1-13-5-7-16(8-6-13)11-17-9-10-18(12-19(17)21(23)24-4)20-14(2)22-25-15(20)3/h5-10,12H,11H2,1-4H3
InChIKeyBUURFDSZEJJPCT-UHFFFAOYSA-N
XLogP4.64
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-methylphenyl)methyl]benzoate 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 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-methylphenyl)methyl]benzoate?
The IUPAC name of methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-methylphenyl)methyl]benzoate (CID 147155433) is methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-methylphenyl)methyl]benzoate.
What is the SMILES notation for methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-methylphenyl)methyl]benzoate?
The canonical SMILES for methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-methylphenyl)methyl]benzoate is COC(=O)c1cc(-c2c(C)noc2C)ccc1Cc1ccc(C)cc1.
What is the InChIKey of methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-methylphenyl)methyl]benzoate?
The InChIKey is BUURFDSZEJJPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-13-5-7-16(8-6-13)11-17-9-10-18(12-19(17)21(23)24-4)20-14(2)22-25-15(20)3/h5-10,12H,11H2,1-4H3.
What are the key properties of methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-methylphenyl)methyl]benzoate?
methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-methylphenyl)methyl]benzoate has a molecular weight of 335.40 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-methylphenyl)methyl]benzoate is sourced from PubChem (CID 147155433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).