methyl (2S)-2-(2-bromo-6-methyl-3-phenylmethoxyphenyl)-2-hydroxyacetate

C17H17BrO4 — CID 131747944

IUPACmethyl (2S)-2-(2-bromo-6-methyl-3-phenylmethoxyphenyl)-2-hydroxyacetate
SMILESCOC(=O)[C@@H](O)c1c(C)ccc(OCc2ccccc2)c1Br
InChIInChI=1S/C17H17BrO4/c1-11-8-9-13(22-10-12-6-4-3-5-7-12)15(18)14(11)16(19)17(20)21-2/h3-9,16,19H,10H2,1-2H3/t16-/m0/s1
InChIKeyJOESDNUETSTZFY-INIZCTEOSA-N
MW365.22 g/mol
LogP3.54
Rot. Bonds5

About methyl (2S)-2-(2-bromo-6-methyl-3-phenylmethoxyphenyl)-2-hydroxyacetate

methyl (2S)-2-(2-bromo-6-methyl-3-phenylmethoxyphenyl)-2-hydroxyacetate (PubChem CID 131747944) has the molecular formula C17H17BrO4 and a molecular weight of 365.22 g/mol. Its IUPAC name is methyl (2S)-2-(2-bromo-6-methyl-3-phenylmethoxyphenyl)-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl (2S)-2-(2-bromo-6-methyl-3-phenylmethoxyphenyl)-2-hydroxyacetate
PubChem CID131747944
Molecular FormulaC17H17BrO4
Molecular Weight365.22 g/mol
Exact Mass364.03
IUPAC Namemethyl (2S)-2-(2-bromo-6-methyl-3-phenylmethoxyphenyl)-2-hydroxyacetate
SMILESCOC(=O)[C@@H](O)c1c(C)ccc(OCc2ccccc2)c1Br
InChIInChI=1S/C17H17BrO4/c1-11-8-9-13(22-10-12-6-4-3-5-7-12)15(18)14(11)16(19)17(20)21-2/h3-9,16,19H,10H2,1-2H3/t16-/m0/s1
InChIKeyJOESDNUETSTZFY-INIZCTEOSA-N
XLogP3.54
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 ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetonitrile;methyl 2-(5-bromo-2-phenylmethoxyphenyl)-2-hydroxyacetate
CID 161338624
methyl 2-(2-phenylmethoxyphenyl)propanoate
CID 54327103
methyl 8-bromo-4-methyl-7-phenylmethoxynaphthalene-2-carboxylate
CID 4059731
methyl 2-hydroxy-2-[1-hydroxy-4,5-bis(phenylmethoxy)pyridin-1-ium-2-yl]acetate
CID 139364643
methyl 3-hydroxy-2-(2-phenylmethoxyphenyl)butanoate
CID 11990868
dimethyl (2R,3S)-2,3-bis(3-methoxy-4-phenylmethoxybenzoyl)butanedioate
CID 11050415
methyl 2-bromo-4-methyl-5-phenylmethoxybenzoate
CID 170744490
ethyl 3-acetyl-2-bromo-6-phenylmethoxybenzoate
CID 91863483
methyl (2S,3R)-3-hydroxy-2-[(2-phenylmethoxybenzoyl)amino]butanoate
CID 70238242
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
3-bromo-4-phenylmethoxybenzohydrazide
CID 54793170
2-bromo-3-methyl-4-phenylmethoxyphenol
CID 150350676

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-bromo-6-methyl-3-phenylmethoxyphenyl)-2-hydroxyacetate?
The IUPAC name of methyl (2S)-2-(2-bromo-6-methyl-3-phenylmethoxyphenyl)-2-hydroxyacetate (CID 131747944) is methyl (2S)-2-(2-bromo-6-methyl-3-phenylmethoxyphenyl)-2-hydroxyacetate.
What is the SMILES notation for methyl (2S)-2-(2-bromo-6-methyl-3-phenylmethoxyphenyl)-2-hydroxyacetate?
The canonical SMILES for methyl (2S)-2-(2-bromo-6-methyl-3-phenylmethoxyphenyl)-2-hydroxyacetate is COC(=O)[C@@H](O)c1c(C)ccc(OCc2ccccc2)c1Br.
What is the InChIKey of methyl (2S)-2-(2-bromo-6-methyl-3-phenylmethoxyphenyl)-2-hydroxyacetate?
The InChIKey is JOESDNUETSTZFY-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17BrO4/c1-11-8-9-13(22-10-12-6-4-3-5-7-12)15(18)14(11)16(19)17(20)21-2/h3-9,16,19H,10H2,1-2H3/t16-/m0/s1.
What are the key properties of methyl (2S)-2-(2-bromo-6-methyl-3-phenylmethoxyphenyl)-2-hydroxyacetate?
methyl (2S)-2-(2-bromo-6-methyl-3-phenylmethoxyphenyl)-2-hydroxyacetate has a molecular weight of 365.22 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2-bromo-6-methyl-3-phenylmethoxyphenyl)-2-hydroxyacetate is sourced from PubChem (CID 131747944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).