naphthalen-1-yl 2-(4-bromo-2,6-dimethylphenoxy)acetate

C20H17BrO3 — CID 23011174

IUPACnaphthalen-1-yl 2-(4-bromo-2,6-dimethylphenoxy)acetate
SMILESCc1cc(Br)cc(C)c1OCC(=O)Oc1cccc2ccccc12
InChIInChI=1S/C20H17BrO3/c1-13-10-16(21)11-14(2)20(13)23-12-19(22)24-18-9-5-7-15-6-3-4-8-17(15)18/h3-11H,12H2,1-2H3
InChIKeyDMBFDTILUPCFFZ-UHFFFAOYSA-N
MW385.26 g/mol
LogP5.20
Rot. Bonds4

About naphthalen-1-yl 2-(4-bromo-2,6-dimethylphenoxy)acetate

naphthalen-1-yl 2-(4-bromo-2,6-dimethylphenoxy)acetate (PubChem CID 23011174) has the molecular formula C20H17BrO3 and a molecular weight of 385.26 g/mol. Its IUPAC name is naphthalen-1-yl 2-(4-bromo-2,6-dimethylphenoxy)acetate.

Molecular Properties

Compound Namenaphthalen-1-yl 2-(4-bromo-2,6-dimethylphenoxy)acetate
PubChem CID23011174
Molecular FormulaC20H17BrO3
Molecular Weight385.26 g/mol
Exact Mass384.04
IUPAC Namenaphthalen-1-yl 2-(4-bromo-2,6-dimethylphenoxy)acetate
SMILESCc1cc(Br)cc(C)c1OCC(=O)Oc1cccc2ccccc12
InChIInChI=1S/C20H17BrO3/c1-13-10-16(21)11-14(2)20(13)23-12-19(22)24-18-9-5-7-15-6-3-4-8-17(15)18/h3-11H,12H2,1-2H3
InChIKeyDMBFDTILUPCFFZ-UHFFFAOYSA-N
XLogP5.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.26
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-bromo-2-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 23011169
naphthalen-1-yl 2-(2,4-dibromophenoxy)acetate
CID 23010996
(2-propan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate
CID 23011034
naphthalen-1-yl 2-methoxyacetate
CID 19894343
naphthalen-1-yl 2-(4-methoxyphenoxy)acetate
CID 7913820
naphthalen-1-yl 2-methoxyacetate;hydrochloride
CID 19894342
naphthalen-1-yl 2-(2-chloro-4-fluorophenoxy)acetate
CID 18226934
(4-bromo-2,6-dimethylphenyl) 2-(4-bromo-2-methylphenoxy)acetate
CID 3307497
ethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 875019
(4-bromo-2-propan-2-ylphenyl) 2-(2,6-dimethylphenoxy)acetate
CID 17188123
(2-bromo-4-chlorophenyl) 2-naphthalen-1-yloxyacetate
CID 1299015
2-phenylethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 4945265

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl 2-(4-bromo-2,6-dimethylphenoxy)acetate?
The IUPAC name of naphthalen-1-yl 2-(4-bromo-2,6-dimethylphenoxy)acetate (CID 23011174) is naphthalen-1-yl 2-(4-bromo-2,6-dimethylphenoxy)acetate.
What is the SMILES notation for naphthalen-1-yl 2-(4-bromo-2,6-dimethylphenoxy)acetate?
The canonical SMILES for naphthalen-1-yl 2-(4-bromo-2,6-dimethylphenoxy)acetate is Cc1cc(Br)cc(C)c1OCC(=O)Oc1cccc2ccccc12.
What is the InChIKey of naphthalen-1-yl 2-(4-bromo-2,6-dimethylphenoxy)acetate?
The InChIKey is DMBFDTILUPCFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrO3/c1-13-10-16(21)11-14(2)20(13)23-12-19(22)24-18-9-5-7-15-6-3-4-8-17(15)18/h3-11H,12H2,1-2H3.
What are the key properties of naphthalen-1-yl 2-(4-bromo-2,6-dimethylphenoxy)acetate?
naphthalen-1-yl 2-(4-bromo-2,6-dimethylphenoxy)acetate has a molecular weight of 385.26 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl 2-(4-bromo-2,6-dimethylphenoxy)acetate is sourced from PubChem (CID 23011174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).