methyl 4-[2-(2,6-difluoro-4-methylphenyl)ethyl]benzoate

C17H16F2O2 — CID 134272989

IUPACmethyl 4-[2-(2,6-difluoro-4-methylphenyl)ethyl]benzoate
SMILESCOC(=O)c1ccc(CCc2c(F)cc(C)cc2F)cc1
InChIInChI=1S/C17H16F2O2/c1-11-9-15(18)14(16(19)10-11)8-5-12-3-6-13(7-4-12)17(20)21-2/h3-4,6-7,9-10H,5,8H2,1-2H3
InChIKeyCBJJPRIJBXYYMN-UHFFFAOYSA-N
MW290.31 g/mol
LogP3.85
Rot. Bonds4

About methyl 4-[2-(2,6-difluoro-4-methylphenyl)ethyl]benzoate

methyl 4-[2-(2,6-difluoro-4-methylphenyl)ethyl]benzoate (PubChem CID 134272989) has the molecular formula C17H16F2O2 and a molecular weight of 290.31 g/mol. Its IUPAC name is methyl 4-[2-(2,6-difluoro-4-methylphenyl)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(2,6-difluoro-4-methylphenyl)ethyl]benzoate
PubChem CID134272989
Molecular FormulaC17H16F2O2
Molecular Weight290.31 g/mol
Exact Mass290.11
IUPAC Namemethyl 4-[2-(2,6-difluoro-4-methylphenyl)ethyl]benzoate
SMILESCOC(=O)c1ccc(CCc2c(F)cc(C)cc2F)cc1
InChIInChI=1S/C17H16F2O2/c1-11-9-15(18)14(16(19)10-11)8-5-12-3-6-13(7-4-12)17(20)21-2/h3-4,6-7,9-10H,5,8H2,1-2H3
InChIKeyCBJJPRIJBXYYMN-UHFFFAOYSA-N
XLogP3.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 4-[2-(2,6-difluoro-4-methylphenyl)ethyl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 4-[(2-fluoro-4-methylanilino)methyl]benzoate
CID 28879318
methyl 4-[3-(4-fluorophenyl)propyl]benzoate
CID 58531347
methyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)ethyl]-5-methylbenzoate
CID 118119638
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
methyl 4-methylbenzoate
CID 7455
methyl 4-methylbenzoate
CID 91113291
methyl 4-[(2,4-difluorophenyl)methyl]benzoate
CID 101156425
methyl 4-[2-[3-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-5-methoxyphenyl]ethyl]benzoate
CID 172869617
methyl 4-[2-fluoro-4-(4-propylphenyl)phenyl]benzoate
CID 142331656
methyl 4-[4-(4-propylphenyl)phenyl]benzoate
CID 142331537
3-(4-methoxycarbonylphenyl)propylazanium
CID 154715672

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2,6-difluoro-4-methylphenyl)ethyl]benzoate?
The IUPAC name of methyl 4-[2-(2,6-difluoro-4-methylphenyl)ethyl]benzoate (CID 134272989) is methyl 4-[2-(2,6-difluoro-4-methylphenyl)ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-(2,6-difluoro-4-methylphenyl)ethyl]benzoate?
The canonical SMILES for methyl 4-[2-(2,6-difluoro-4-methylphenyl)ethyl]benzoate is COC(=O)c1ccc(CCc2c(F)cc(C)cc2F)cc1.
What is the InChIKey of methyl 4-[2-(2,6-difluoro-4-methylphenyl)ethyl]benzoate?
The InChIKey is CBJJPRIJBXYYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2O2/c1-11-9-15(18)14(16(19)10-11)8-5-12-3-6-13(7-4-12)17(20)21-2/h3-4,6-7,9-10H,5,8H2,1-2H3.
What are the key properties of methyl 4-[2-(2,6-difluoro-4-methylphenyl)ethyl]benzoate?
methyl 4-[2-(2,6-difluoro-4-methylphenyl)ethyl]benzoate has a molecular weight of 290.31 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2,6-difluoro-4-methylphenyl)ethyl]benzoate is sourced from PubChem (CID 134272989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).