methyl 3-(2,5-dimethylphenyl)-5-fluorobenzoate

C16H15FO2 — CID 103186373

IUPACmethyl 3-(2,5-dimethylphenyl)-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)cc(-c2cc(C)ccc2C)c1
InChIInChI=1S/C16H15FO2/c1-10-4-5-11(2)15(6-10)12-7-13(16(18)19-3)9-14(17)8-12/h4-9H,1-3H3
InChIKeySHRRKHZWPHUUDH-UHFFFAOYSA-N
MW258.29 g/mol
LogP3.90
Rot. Bonds2

About methyl 3-(2,5-dimethylphenyl)-5-fluorobenzoate

methyl 3-(2,5-dimethylphenyl)-5-fluorobenzoate (PubChem CID 103186373) has the molecular formula C16H15FO2 and a molecular weight of 258.29 g/mol. Its IUPAC name is methyl 3-(2,5-dimethylphenyl)-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-(2,5-dimethylphenyl)-5-fluorobenzoate
PubChem CID103186373
Molecular FormulaC16H15FO2
Molecular Weight258.29 g/mol
Exact Mass258.11
IUPAC Namemethyl 3-(2,5-dimethylphenyl)-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)cc(-c2cc(C)ccc2C)c1
InChIInChI=1S/C16H15FO2/c1-10-4-5-11(2)15(6-10)12-7-13(16(18)19-3)9-14(17)8-12/h4-9H,1-3H3
InChIKeySHRRKHZWPHUUDH-UHFFFAOYSA-N
XLogP3.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-fluoro-5-(2-methoxy-4,6-dimethylphenyl)benzoate
CID 106681057
ethane;methyl 3-(2-fluoro-4-methylphenyl)-5-methylbenzoate
CID 143667163
methyl 3,5-difluorobenzoate
CID 2775360
methyl 3-methyl-5-(2-methylphenyl)benzoate
CID 158969225
methyl 3-(2-fluoro-5-methylphenyl)benzoate
CID 75488323
methyl 3-(2-fluoro-5-methylphenyl)-5-nitrobenzoate
CID 115512386
3-fluoro-5-(2-fluoro-5-methoxycarbonylphenyl)benzoic acid
CID 53227934
methyl 3-(4-bromo-3-chloro-2-fluorophenyl)-5-fluorobenzoate
CID 106763136
3-(3-fluoro-5-methylphenyl)-4-methylbenzoic acid
CID 81476712
6-amino-3-(3-fluoro-5-methoxycarbonylphenyl)pyridine-2-carboxylic acid
CID 53229574
methyl 3-fluoro-5-(5-methyl-6-oxo-1H-pyrimidin-4-yl)benzoate
CID 136770482
methyl 3-fluoro-5-(5-methyl-2-oxo-1H-pyrimidin-6-yl)benzoate
CID 106522923

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,5-dimethylphenyl)-5-fluorobenzoate?
The IUPAC name of methyl 3-(2,5-dimethylphenyl)-5-fluorobenzoate (CID 103186373) is methyl 3-(2,5-dimethylphenyl)-5-fluorobenzoate.
What is the SMILES notation for methyl 3-(2,5-dimethylphenyl)-5-fluorobenzoate?
The canonical SMILES for methyl 3-(2,5-dimethylphenyl)-5-fluorobenzoate is COC(=O)c1cc(F)cc(-c2cc(C)ccc2C)c1.
What is the InChIKey of methyl 3-(2,5-dimethylphenyl)-5-fluorobenzoate?
The InChIKey is SHRRKHZWPHUUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FO2/c1-10-4-5-11(2)15(6-10)12-7-13(16(18)19-3)9-14(17)8-12/h4-9H,1-3H3.
What are the key properties of methyl 3-(2,5-dimethylphenyl)-5-fluorobenzoate?
methyl 3-(2,5-dimethylphenyl)-5-fluorobenzoate has a molecular weight of 258.29 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,5-dimethylphenyl)-5-fluorobenzoate is sourced from PubChem (CID 103186373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).