2-methylpropyl 3-(3-fluoro-2-hydroxyphenyl)propanoate

C13H17FO3 — CID 167520753

IUPAC2-methylpropyl 3-(3-fluoro-2-hydroxyphenyl)propanoate
SMILESCC(C)COC(=O)CCc1cccc(F)c1O
InChIInChI=1S/C13H17FO3/c1-9(2)8-17-12(15)7-6-10-4-3-5-11(14)13(10)16/h3-5,9,16H,6-8H2,1-2H3
InChIKeyDBSWZYVEILFQEJ-UHFFFAOYSA-N
MW240.27 g/mol
LogP2.66
Rot. Bonds5

About 2-methylpropyl 3-(3-fluoro-2-hydroxyphenyl)propanoate

2-methylpropyl 3-(3-fluoro-2-hydroxyphenyl)propanoate (PubChem CID 167520753) has the molecular formula C13H17FO3 and a molecular weight of 240.27 g/mol. Its IUPAC name is 2-methylpropyl 3-(3-fluoro-2-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name2-methylpropyl 3-(3-fluoro-2-hydroxyphenyl)propanoate
PubChem CID167520753
Molecular FormulaC13H17FO3
Molecular Weight240.27 g/mol
Exact Mass240.12
IUPAC Name2-methylpropyl 3-(3-fluoro-2-hydroxyphenyl)propanoate
SMILESCC(C)COC(=O)CCc1cccc(F)c1O
InChIInChI=1S/C13H17FO3/c1-9(2)8-17-12(15)7-6-10-4-3-5-11(14)13(10)16/h3-5,9,16H,6-8H2,1-2H3
InChIKeyDBSWZYVEILFQEJ-UHFFFAOYSA-N
XLogP2.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methylpropyl 3-[2-[3-(2-methylpropoxy)-3-oxopropyl]phenyl]propanoate
CID 146794559
1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91704405
4-O-[1-(2,6-difluorophenyl)ethyl] 1-O-(2-methylpropyl) butanedioate
CID 91717275
3-(3-fluoro-2-hydroxyphenyl)propanal
CID 117276587
2-methylpropyl 2,6-difluorobenzoate
CID 587969
propyl 3-(2-hydroxy-3-propan-2-ylphenyl)propanoate
CID 22644094
4-O-(2-methylpropyl) 1-O-[(2,4,5-trifluorophenyl)methyl] butanedioate
CID 91719011
2-methylpropyl (2S)-2-amino-3-(2-fluorophenyl)propanoate
CID 102062750
2-[2-(3-ethoxy-3-oxopropyl)-6-fluorophenyl]-2-hydroxyacetic acid
CID 118847911
1-O-[(2-bromophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91708623
1-O-[2-(2-fluorophenyl)ethyl] 2-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 91711567
2-methylpropyl 3-(2-ethyl-3,4,5,6-tetrafluorophenyl)propanoate
CID 138702503

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-(3-fluoro-2-hydroxyphenyl)propanoate?
The IUPAC name of 2-methylpropyl 3-(3-fluoro-2-hydroxyphenyl)propanoate (CID 167520753) is 2-methylpropyl 3-(3-fluoro-2-hydroxyphenyl)propanoate.
What is the SMILES notation for 2-methylpropyl 3-(3-fluoro-2-hydroxyphenyl)propanoate?
The canonical SMILES for 2-methylpropyl 3-(3-fluoro-2-hydroxyphenyl)propanoate is CC(C)COC(=O)CCc1cccc(F)c1O.
What is the InChIKey of 2-methylpropyl 3-(3-fluoro-2-hydroxyphenyl)propanoate?
The InChIKey is DBSWZYVEILFQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO3/c1-9(2)8-17-12(15)7-6-10-4-3-5-11(14)13(10)16/h3-5,9,16H,6-8H2,1-2H3.
What are the key properties of 2-methylpropyl 3-(3-fluoro-2-hydroxyphenyl)propanoate?
2-methylpropyl 3-(3-fluoro-2-hydroxyphenyl)propanoate has a molecular weight of 240.27 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-(3-fluoro-2-hydroxyphenyl)propanoate is sourced from PubChem (CID 167520753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).