methyl 3-(1-bromonaphthalen-2-yl)oxy-2,2-dimethylpropanoate

C16H17BrO3 — CID 79622787

IUPACmethyl 3-(1-bromonaphthalen-2-yl)oxy-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1ccc2ccccc2c1Br
InChIInChI=1S/C16H17BrO3/c1-16(2,15(18)19-3)10-20-13-9-8-11-6-4-5-7-12(11)14(13)17/h4-9H,10H2,1-3H3
InChIKeyZBXWCFCDUHEJRR-UHFFFAOYSA-N
MW337.21 g/mol
LogP4.18
Rot. Bonds4

About methyl 3-(1-bromonaphthalen-2-yl)oxy-2,2-dimethylpropanoate

methyl 3-(1-bromonaphthalen-2-yl)oxy-2,2-dimethylpropanoate (PubChem CID 79622787) has the molecular formula C16H17BrO3 and a molecular weight of 337.21 g/mol. Its IUPAC name is methyl 3-(1-bromonaphthalen-2-yl)oxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(1-bromonaphthalen-2-yl)oxy-2,2-dimethylpropanoate
PubChem CID79622787
Molecular FormulaC16H17BrO3
Molecular Weight337.21 g/mol
Exact Mass336.04
IUPAC Namemethyl 3-(1-bromonaphthalen-2-yl)oxy-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1ccc2ccccc2c1Br
InChIInChI=1S/C16H17BrO3/c1-16(2,15(18)19-3)10-20-13-9-8-11-6-4-5-7-12(11)14(13)17/h4-9H,10H2,1-3H3
InChIKeyZBXWCFCDUHEJRR-UHFFFAOYSA-N
XLogP4.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(1-bromonaphthalen-2-yl)oxyacetate
CID 4779140
tert-butyl 2-(1-bromonaphthalen-2-yl)oxyacetate
CID 58522023
3-(1-bromonaphthalen-2-yl)oxy-N,2,2-trimethylpropan-1-amine
CID 79626901
methyl 3-[2-[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinyl]-3-oxopropanoate
CID 28638196
1-(1-bromonaphthalen-2-yl)oxy-3-(ethylamino)-2-methylpropan-2-ol
CID 66335501
2-(1-bromonaphthalen-2-yl)oxy-N-(2-methoxyphenyl)acetamide
CID 7642319
methyl 3-[4-bromo-2-(hydroxymethyl)phenoxy]-2,2-dimethylpropanoate
CID 79624738
N'-[2-(1-bromonaphthalen-2-yl)oxyacetyl]-2,2,2-trifluoroacetohydrazide
CID 3955420
N-(2-acetamidophenyl)-2-(1-bromonaphthalen-2-yl)oxyacetamide
CID 1300372
2-(1-bromonaphthalen-2-yl)oxy-N-(2-methylpropyl)acetamide
CID 7642347
[2-(methylamino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)oxyacetate
CID 40627603
1-(1-bromonaphthalen-2-yl)oxy-3-(cyclopropylamino)-2-methylpropan-2-ol
CID 66335499

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-bromonaphthalen-2-yl)oxy-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(1-bromonaphthalen-2-yl)oxy-2,2-dimethylpropanoate (CID 79622787) is methyl 3-(1-bromonaphthalen-2-yl)oxy-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(1-bromonaphthalen-2-yl)oxy-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(1-bromonaphthalen-2-yl)oxy-2,2-dimethylpropanoate is COC(=O)C(C)(C)COc1ccc2ccccc2c1Br.
What is the InChIKey of methyl 3-(1-bromonaphthalen-2-yl)oxy-2,2-dimethylpropanoate?
The InChIKey is ZBXWCFCDUHEJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO3/c1-16(2,15(18)19-3)10-20-13-9-8-11-6-4-5-7-12(11)14(13)17/h4-9H,10H2,1-3H3.
What are the key properties of methyl 3-(1-bromonaphthalen-2-yl)oxy-2,2-dimethylpropanoate?
methyl 3-(1-bromonaphthalen-2-yl)oxy-2,2-dimethylpropanoate has a molecular weight of 337.21 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-bromonaphthalen-2-yl)oxy-2,2-dimethylpropanoate is sourced from PubChem (CID 79622787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).