methyl 4-[3-(4-bromo-2-fluorophenoxy)-2-hydroxypropoxy]benzoate

C17H16BrFO5 — CID 112806054

IUPACmethyl 4-[3-(4-bromo-2-fluorophenoxy)-2-hydroxypropoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(O)COc2ccc(Br)cc2F)cc1
InChIInChI=1S/C17H16BrFO5/c1-22-17(21)11-2-5-14(6-3-11)23-9-13(20)10-24-16-7-4-12(18)8-15(16)19/h2-8,13,20H,9-10H2,1H3
InChIKeyQTYDOBFRLWESMT-UHFFFAOYSA-N
MW399.21 g/mol
LogP3.19
Rot. Bonds7

About methyl 4-[3-(4-bromo-2-fluorophenoxy)-2-hydroxypropoxy]benzoate

methyl 4-[3-(4-bromo-2-fluorophenoxy)-2-hydroxypropoxy]benzoate (PubChem CID 112806054) has the molecular formula C17H16BrFO5 and a molecular weight of 399.21 g/mol. Its IUPAC name is methyl 4-[3-(4-bromo-2-fluorophenoxy)-2-hydroxypropoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(4-bromo-2-fluorophenoxy)-2-hydroxypropoxy]benzoate
PubChem CID112806054
Molecular FormulaC17H16BrFO5
Molecular Weight399.21 g/mol
Exact Mass398.02
IUPAC Namemethyl 4-[3-(4-bromo-2-fluorophenoxy)-2-hydroxypropoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(O)COc2ccc(Br)cc2F)cc1
InChIInChI=1S/C17H16BrFO5/c1-22-17(21)11-2-5-14(6-3-11)23-9-13(20)10-24-16-7-4-12(18)8-15(16)19/h2-8,13,20H,9-10H2,1H3
InChIKeyQTYDOBFRLWESMT-UHFFFAOYSA-N
XLogP3.19
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.21
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-aminophenoxy)-3-(4-bromo-2-fluorophenoxy)propan-2-ol
CID 62269361
methyl 4-[(5-bromo-2-methoxyphenyl)methoxy]benzoate
CID 9019523
methyl 4-[4-(2,3-dihydroxypropoxy)phenyl]benzoate
CID 89447868
methyl 4-(3,3,3-trifluoro-2-hydroxypropoxy)benzoate
CID 65019211
(4-bromo-2-fluorophenyl) 4-phenylmethoxybenzoate
CID 20586871
methyl 4-[3-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-2-hydroxypropoxy]benzoate
CID 47094642
N'-[2-(4-bromo-2-fluorophenoxy)acetyl]-2-(4-fluorophenoxy)acetohydrazide
CID 26929895
methyl 4-(3-cyclopentyl-2-hydroxypropoxy)benzoate
CID 103156169
1-(5-bromo-2-fluoroanilino)-3-(4-bromophenoxy)propan-2-ol
CID 63488376
methyl 4-(4-bromo-2-fluorophenoxy)butanoate
CID 43378172
4-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-3-fluorobenzonitrile
CID 91646282
methyl 4-[3-[(3,4-dimethoxyphenyl)methyl-methylamino]-2-hydroxypropoxy]benzoate
CID 46664178

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-bromo-2-fluorophenoxy)-2-hydroxypropoxy]benzoate?
The IUPAC name of methyl 4-[3-(4-bromo-2-fluorophenoxy)-2-hydroxypropoxy]benzoate (CID 112806054) is methyl 4-[3-(4-bromo-2-fluorophenoxy)-2-hydroxypropoxy]benzoate.
What is the SMILES notation for methyl 4-[3-(4-bromo-2-fluorophenoxy)-2-hydroxypropoxy]benzoate?
The canonical SMILES for methyl 4-[3-(4-bromo-2-fluorophenoxy)-2-hydroxypropoxy]benzoate is COC(=O)c1ccc(OCC(O)COc2ccc(Br)cc2F)cc1.
What is the InChIKey of methyl 4-[3-(4-bromo-2-fluorophenoxy)-2-hydroxypropoxy]benzoate?
The InChIKey is QTYDOBFRLWESMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFO5/c1-22-17(21)11-2-5-14(6-3-11)23-9-13(20)10-24-16-7-4-12(18)8-15(16)19/h2-8,13,20H,9-10H2,1H3.
What are the key properties of methyl 4-[3-(4-bromo-2-fluorophenoxy)-2-hydroxypropoxy]benzoate?
methyl 4-[3-(4-bromo-2-fluorophenoxy)-2-hydroxypropoxy]benzoate has a molecular weight of 399.21 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-bromo-2-fluorophenoxy)-2-hydroxypropoxy]benzoate is sourced from PubChem (CID 112806054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).