methyl 5-tert-butyl-2-fluoro-6-hydroxy-3-methylbenzoate

C13H17FO3 — CID 144982428

IUPACmethyl 5-tert-butyl-2-fluoro-6-hydroxy-3-methylbenzoate
SMILESCOC(=O)c1c(O)c(C(C)(C)C)cc(C)c1F
InChIInChI=1S/C13H17FO3/c1-7-6-8(13(2,3)4)11(15)9(10(7)14)12(16)17-5/h6,15H,1-5H3
InChIKeyRDQLVBDDESRPRI-UHFFFAOYSA-N
MW240.27 g/mol
LogP2.92
Rot. Bonds1

About methyl 5-tert-butyl-2-fluoro-6-hydroxy-3-methylbenzoate

methyl 5-tert-butyl-2-fluoro-6-hydroxy-3-methylbenzoate (PubChem CID 144982428) has the molecular formula C13H17FO3 and a molecular weight of 240.27 g/mol. Its IUPAC name is methyl 5-tert-butyl-2-fluoro-6-hydroxy-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-tert-butyl-2-fluoro-6-hydroxy-3-methylbenzoate
PubChem CID144982428
Molecular FormulaC13H17FO3
Molecular Weight240.27 g/mol
Exact Mass240.12
IUPAC Namemethyl 5-tert-butyl-2-fluoro-6-hydroxy-3-methylbenzoate
SMILESCOC(=O)c1c(O)c(C(C)(C)C)cc(C)c1F
InChIInChI=1S/C13H17FO3/c1-7-6-8(13(2,3)4)11(15)9(10(7)14)12(16)17-5/h6,15H,1-5H3
InChIKeyRDQLVBDDESRPRI-UHFFFAOYSA-N
XLogP2.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2,6-difluoro-3-methoxy-5-methylbenzoate
CID 90163848
methyl 3-amino-2,6-difluoro-5-methylbenzoate
CID 84669845
methyl 2,4,6-tritert-butylbenzoate
CID 5059268
methyl 2,6-difluoro-3-methylbenzoate
CID 55255639
methyl 3-fluoro-6-hydroxy-4-methyl-2-propan-2-yloxybenzoate
CID 169245923
methyl 3-tert-butyl-5-[5-(3-tert-butyl-2-hydroxy-5-methoxycarbonylphenyl)-2,5-dimethylhexan-2-yl]-4-hydroxybenzoate
CID 146363427
dimethyl 2,5-ditert-butylbenzene-1,4-dicarboxylate
CID 11833728
methyl 2,6-difluoro-3-methyl-4-(trifluoromethyl)benzoate
CID 154645474
methyl 2-(4-fluoro-2-methoxy-3,5-dimethylphenyl)-2-methylpropanoate
CID 144982422
methyl 4-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoate
CID 14096576
ethane;methyl 5-amino-3-chloro-2-fluoro-6-hydroxybenzoate
CID 171788019
methyl 3-fluoro-2-(4-fluorophenyl)-6-hydroxy-4-methylbenzoate
CID 24786851

Frequently Asked Questions

What is the IUPAC name of methyl 5-tert-butyl-2-fluoro-6-hydroxy-3-methylbenzoate?
The IUPAC name of methyl 5-tert-butyl-2-fluoro-6-hydroxy-3-methylbenzoate (CID 144982428) is methyl 5-tert-butyl-2-fluoro-6-hydroxy-3-methylbenzoate.
What is the SMILES notation for methyl 5-tert-butyl-2-fluoro-6-hydroxy-3-methylbenzoate?
The canonical SMILES for methyl 5-tert-butyl-2-fluoro-6-hydroxy-3-methylbenzoate is COC(=O)c1c(O)c(C(C)(C)C)cc(C)c1F.
What is the InChIKey of methyl 5-tert-butyl-2-fluoro-6-hydroxy-3-methylbenzoate?
The InChIKey is RDQLVBDDESRPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3/c1-7-6-8(13(2,3)4)11(15)9(10(7)14)12(16)17-5/h6,15H,1-5H3.
What are the key properties of methyl 5-tert-butyl-2-fluoro-6-hydroxy-3-methylbenzoate?
methyl 5-tert-butyl-2-fluoro-6-hydroxy-3-methylbenzoate has a molecular weight of 240.27 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tert-butyl-2-fluoro-6-hydroxy-3-methylbenzoate is sourced from PubChem (CID 144982428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).