methyl 3-fluoro-5-(2-methoxy-4,6-dimethylphenyl)benzoate

C17H17FO3 — CID 106681057

IUPACmethyl 3-fluoro-5-(2-methoxy-4,6-dimethylphenyl)benzoate
SMILESCOC(=O)c1cc(F)cc(-c2c(C)cc(C)cc2OC)c1
InChIInChI=1S/C17H17FO3/c1-10-5-11(2)16(15(6-10)20-3)12-7-13(17(19)21-4)9-14(18)8-12/h5-9H,1-4H3
InChIKeyGYHAXHRBMBDFGT-UHFFFAOYSA-N
MW288.32 g/mol
LogP3.90
Rot. Bonds3

About methyl 3-fluoro-5-(2-methoxy-4,6-dimethylphenyl)benzoate

methyl 3-fluoro-5-(2-methoxy-4,6-dimethylphenyl)benzoate (PubChem CID 106681057) has the molecular formula C17H17FO3 and a molecular weight of 288.32 g/mol. Its IUPAC name is methyl 3-fluoro-5-(2-methoxy-4,6-dimethylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-5-(2-methoxy-4,6-dimethylphenyl)benzoate
PubChem CID106681057
Molecular FormulaC17H17FO3
Molecular Weight288.32 g/mol
Exact Mass288.12
IUPAC Namemethyl 3-fluoro-5-(2-methoxy-4,6-dimethylphenyl)benzoate
SMILESCOC(=O)c1cc(F)cc(-c2c(C)cc(C)cc2OC)c1
InChIInChI=1S/C17H17FO3/c1-10-5-11(2)16(15(6-10)20-3)12-7-13(17(19)21-4)9-14(18)8-12/h5-9H,1-4H3
InChIKeyGYHAXHRBMBDFGT-UHFFFAOYSA-N
XLogP3.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(2,5-dimethylphenyl)-5-fluorobenzoate
CID 103186373
4-(3-fluoro-5-methoxycarbonylphenyl)-2-methoxybenzoic acid
CID 53228002
methyl 3,5-difluorobenzoate
CID 2775360
2-fluoro-5-(2-methoxy-4,6-dimethylphenyl)benzoic acid
CID 106681041
4-(2-methoxy-4,6-dimethylphenyl)phenol
CID 106681641
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
methyl 3-(6-chloro-3-pyridinyl)-5-fluorobenzoate
CID 142582222
methyl 3-(4-chloro-1,2,5-thiadiazol-3-yl)-5-fluorobenzoate
CID 103186726
4-fluoro-2-(2-methoxy-4,6-dimethylphenyl)benzoic acid
CID 106681044
methyl 3-methyl-5-(2-methylphenyl)benzoate
CID 158969225
(3-fluoro-5-methylphenyl)-(3,4,5-trimethoxyphenyl)methanone
CID 146006913

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-5-(2-methoxy-4,6-dimethylphenyl)benzoate?
The IUPAC name of methyl 3-fluoro-5-(2-methoxy-4,6-dimethylphenyl)benzoate (CID 106681057) is methyl 3-fluoro-5-(2-methoxy-4,6-dimethylphenyl)benzoate.
What is the SMILES notation for methyl 3-fluoro-5-(2-methoxy-4,6-dimethylphenyl)benzoate?
The canonical SMILES for methyl 3-fluoro-5-(2-methoxy-4,6-dimethylphenyl)benzoate is COC(=O)c1cc(F)cc(-c2c(C)cc(C)cc2OC)c1.
What is the InChIKey of methyl 3-fluoro-5-(2-methoxy-4,6-dimethylphenyl)benzoate?
The InChIKey is GYHAXHRBMBDFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO3/c1-10-5-11(2)16(15(6-10)20-3)12-7-13(17(19)21-4)9-14(18)8-12/h5-9H,1-4H3.
What are the key properties of methyl 3-fluoro-5-(2-methoxy-4,6-dimethylphenyl)benzoate?
methyl 3-fluoro-5-(2-methoxy-4,6-dimethylphenyl)benzoate has a molecular weight of 288.32 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-5-(2-methoxy-4,6-dimethylphenyl)benzoate is sourced from PubChem (CID 106681057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).