naphthalen-1-yl 2-(2,4-dibromophenoxy)acetate

C18H12Br2O3 — CID 23010996

IUPACnaphthalen-1-yl 2-(2,4-dibromophenoxy)acetate
SMILESO=C(COc1ccc(Br)cc1Br)Oc1cccc2ccccc12
InChIInChI=1S/C18H12Br2O3/c19-13-8-9-17(15(20)10-13)22-11-18(21)23-16-7-3-5-12-4-1-2-6-14(12)16/h1-10H,11H2
InChIKeyPTKZLTULDIASEI-UHFFFAOYSA-N
MW436.10 g/mol
LogP5.35
Rot. Bonds4

About naphthalen-1-yl 2-(2,4-dibromophenoxy)acetate

naphthalen-1-yl 2-(2,4-dibromophenoxy)acetate (PubChem CID 23010996) has the molecular formula C18H12Br2O3 and a molecular weight of 436.10 g/mol. Its IUPAC name is naphthalen-1-yl 2-(2,4-dibromophenoxy)acetate.

Molecular Properties

Compound Namenaphthalen-1-yl 2-(2,4-dibromophenoxy)acetate
PubChem CID23010996
Molecular FormulaC18H12Br2O3
Molecular Weight436.10 g/mol
Exact Mass433.92
IUPAC Namenaphthalen-1-yl 2-(2,4-dibromophenoxy)acetate
SMILESO=C(COc1ccc(Br)cc1Br)Oc1cccc2ccccc12
InChIInChI=1S/C18H12Br2O3/c19-13-8-9-17(15(20)10-13)22-11-18(21)23-16-7-3-5-12-4-1-2-6-14(12)16/h1-10H,11H2
InChIKeyPTKZLTULDIASEI-UHFFFAOYSA-N
XLogP5.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.10
LogP ≤ 55.35
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

(2-bromo-4-chlorophenyl) 2-naphthalen-1-yloxyacetate
CID 1299015
5-bromo-2-[2-(2,4-dibromophenoxy)acetyl]oxybenzoic acid
CID 54854409
(2,4-dibromophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012557
naphthalen-1-yl 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 23011174
naphthalen-1-yl 2-(2-chloro-4-fluorophenoxy)acetate
CID 18226934
(2-formylnaphthalen-1-yl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 23011156
(4-bromo-2-chlorophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012558
naphthalen-1-yl 5-bromo-2-chlorobenzoate
CID 2370407
naphthalen-1-yl 2-(4-methoxyphenoxy)acetate
CID 7913820
naphthalen-1-yl 2-methoxyacetate
CID 19894343
2-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoic acid
CID 54854905
naphthalen-1-yl 2-methoxyacetate;hydrochloride
CID 19894342

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl 2-(2,4-dibromophenoxy)acetate?
The IUPAC name of naphthalen-1-yl 2-(2,4-dibromophenoxy)acetate (CID 23010996) is naphthalen-1-yl 2-(2,4-dibromophenoxy)acetate.
What is the SMILES notation for naphthalen-1-yl 2-(2,4-dibromophenoxy)acetate?
The canonical SMILES for naphthalen-1-yl 2-(2,4-dibromophenoxy)acetate is O=C(COc1ccc(Br)cc1Br)Oc1cccc2ccccc12.
What is the InChIKey of naphthalen-1-yl 2-(2,4-dibromophenoxy)acetate?
The InChIKey is PTKZLTULDIASEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Br2O3/c19-13-8-9-17(15(20)10-13)22-11-18(21)23-16-7-3-5-12-4-1-2-6-14(12)16/h1-10H,11H2.
What are the key properties of naphthalen-1-yl 2-(2,4-dibromophenoxy)acetate?
naphthalen-1-yl 2-(2,4-dibromophenoxy)acetate has a molecular weight of 436.10 g/mol, XLogP of 5.35, 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-(2,4-dibromophenoxy)acetate is sourced from PubChem (CID 23010996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).