methyl 3-(4-bromophenoxy)-2-hydroxy-3-phenylbutanoate

C17H17BrO4 — CID 15292297

IUPACmethyl 3-(4-bromophenoxy)-2-hydroxy-3-phenylbutanoate
SMILESCOC(=O)C(O)C(C)(Oc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C17H17BrO4/c1-17(15(19)16(20)21-2,12-6-4-3-5-7-12)22-14-10-8-13(18)9-11-14/h3-11,15,19H,1-2H3
InChIKeyHMIIICNCCQWZOC-UHFFFAOYSA-N
MW365.22 g/mol
LogP3.28
Rot. Bonds5

About methyl 3-(4-bromophenoxy)-2-hydroxy-3-phenylbutanoate

methyl 3-(4-bromophenoxy)-2-hydroxy-3-phenylbutanoate (PubChem CID 15292297) has the molecular formula C17H17BrO4 and a molecular weight of 365.22 g/mol. Its IUPAC name is methyl 3-(4-bromophenoxy)-2-hydroxy-3-phenylbutanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromophenoxy)-2-hydroxy-3-phenylbutanoate
PubChem CID15292297
Molecular FormulaC17H17BrO4
Molecular Weight365.22 g/mol
Exact Mass364.03
IUPAC Namemethyl 3-(4-bromophenoxy)-2-hydroxy-3-phenylbutanoate
SMILESCOC(=O)C(O)C(C)(Oc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C17H17BrO4/c1-17(15(19)16(20)21-2,12-6-4-3-5-7-12)22-14-10-8-13(18)9-11-14/h3-11,15,19H,1-2H3
InChIKeyHMIIICNCCQWZOC-UHFFFAOYSA-N
XLogP3.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-hydroxy-3-phenoxy-3-phenylbutanoate
CID 15766824
methyl 3-(4-bromophenyl)-2,4-dihydroxy-3-phenylbutanoate
CID 70277013
methyl 3-amino-2-hydroxy-3-phenylbutanoate
CID 74334118
N-(4-bromophenyl)-2-methyl-2-phenoxypropanamide
CID 11858792
[2-[4-(4-bromophenoxy)phenoxy]-2-phenylpropyl] acetate
CID 54063821
3-(4-bromophenoxy)-3-methylbutan-2-ol
CID 57460956
2-(4-bromophenoxy)-2-methoxypropanamide
CID 90758901
methyl (2S,3R)-3-(4-bromophenyl)-3-hydroxy-2-phenylpropanoate
CID 72545735
methyl 3,3,3-triphenyl-2-sulfanylpropanoate
CID 54400813
methyl 2-bromo-2-(4-bromophenoxy)acetate
CID 154287154
(2R,3R,4R,5R)-2,5-dimethoxy-2,5-diphenylhexane-3,4-diol
CID 101412286
2-[2-(4-bromophenoxy)ethylamino]-2-phenylpropan-1-ol
CID 115619649

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromophenoxy)-2-hydroxy-3-phenylbutanoate?
The IUPAC name of methyl 3-(4-bromophenoxy)-2-hydroxy-3-phenylbutanoate (CID 15292297) is methyl 3-(4-bromophenoxy)-2-hydroxy-3-phenylbutanoate.
What is the SMILES notation for methyl 3-(4-bromophenoxy)-2-hydroxy-3-phenylbutanoate?
The canonical SMILES for methyl 3-(4-bromophenoxy)-2-hydroxy-3-phenylbutanoate is COC(=O)C(O)C(C)(Oc1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of methyl 3-(4-bromophenoxy)-2-hydroxy-3-phenylbutanoate?
The InChIKey is HMIIICNCCQWZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO4/c1-17(15(19)16(20)21-2,12-6-4-3-5-7-12)22-14-10-8-13(18)9-11-14/h3-11,15,19H,1-2H3.
What are the key properties of methyl 3-(4-bromophenoxy)-2-hydroxy-3-phenylbutanoate?
methyl 3-(4-bromophenoxy)-2-hydroxy-3-phenylbutanoate has a molecular weight of 365.22 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromophenoxy)-2-hydroxy-3-phenylbutanoate is sourced from PubChem (CID 15292297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).