2-phenylethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate

C18H19BrO3 — CID 4945265

IUPAC2-phenylethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate
SMILESCc1cc(Br)cc(C)c1OCC(=O)OCCc1ccccc1
InChIInChI=1S/C18H19BrO3/c1-13-10-16(19)11-14(2)18(13)22-12-17(20)21-9-8-15-6-4-3-5-7-15/h3-7,10-11H,8-9,12H2,1-2H3
InChIKeyNOFOLIAFERRBQR-UHFFFAOYSA-N
MW363.25 g/mol
LogP4.23
Rot. Bonds6

About 2-phenylethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate

2-phenylethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate (PubChem CID 4945265) has the molecular formula C18H19BrO3 and a molecular weight of 363.25 g/mol. Its IUPAC name is 2-phenylethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate.

Molecular Properties

Compound Name2-phenylethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate
PubChem CID4945265
Molecular FormulaC18H19BrO3
Molecular Weight363.25 g/mol
Exact Mass362.05
IUPAC Name2-phenylethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate
SMILESCc1cc(Br)cc(C)c1OCC(=O)OCCc1ccccc1
InChIInChI=1S/C18H19BrO3/c1-13-10-16(19)11-14(2)18(13)22-12-17(20)21-9-8-15-6-4-3-5-7-15/h3-7,10-11H,8-9,12H2,1-2H3
InChIKeyNOFOLIAFERRBQR-UHFFFAOYSA-N
XLogP4.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 875019
N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-2-phenylacetohydrazide
CID 3341673
3-[[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]propanamide
CID 54790002
N-benzyl-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 4504132
2-(4-bromo-2,6-dimethylphenoxy)-N-[2-(3-phenylpropoxy)phenyl]acetamide
CID 17131419
5-bromo-3-methyl-2-(2-phenylethoxy)benzaldehyde
CID 112620614
[5-bromo-3-methyl-2-(2-phenylethoxy)phenyl]methanol
CID 112621072
naphthalen-1-yl 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 23011174
N-benzyl-4-[2-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]hydrazinyl]-4-oxobutanamide
CID 2215513
2-phenylethyl 2-(3-acetylphenoxy)acetate
CID 82311984
(4-bromo-2-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 23011169
butyl 2-[4-bromo-2-(hydroxymethyl)-6-methylphenoxy]acetate
CID 112621145

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate?
The IUPAC name of 2-phenylethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate (CID 4945265) is 2-phenylethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate.
What is the SMILES notation for 2-phenylethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate?
The canonical SMILES for 2-phenylethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate is Cc1cc(Br)cc(C)c1OCC(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate?
The InChIKey is NOFOLIAFERRBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO3/c1-13-10-16(19)11-14(2)18(13)22-12-17(20)21-9-8-15-6-4-3-5-7-15/h3-7,10-11H,8-9,12H2,1-2H3.
What are the key properties of 2-phenylethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate?
2-phenylethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate has a molecular weight of 363.25 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate is sourced from PubChem (CID 4945265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).