(4-bromonaphthalen-1-yl) 2-(2,4-dimethylphenoxy)acetate

C20H17BrO3 — CID 17251849

IUPAC(4-bromonaphthalen-1-yl) 2-(2,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)Oc2ccc(Br)c3ccccc23)c(C)c1
InChIInChI=1S/C20H17BrO3/c1-13-7-9-18(14(2)11-13)23-12-20(22)24-19-10-8-17(21)15-5-3-4-6-16(15)19/h3-11H,12H2,1-2H3
InChIKeyYUVMQFUQEOGBDW-UHFFFAOYSA-N
MW385.26 g/mol
LogP5.20
Rot. Bonds4

About (4-bromonaphthalen-1-yl) 2-(2,4-dimethylphenoxy)acetate

(4-bromonaphthalen-1-yl) 2-(2,4-dimethylphenoxy)acetate (PubChem CID 17251849) has the molecular formula C20H17BrO3 and a molecular weight of 385.26 g/mol. Its IUPAC name is (4-bromonaphthalen-1-yl) 2-(2,4-dimethylphenoxy)acetate.

Molecular Properties

Compound Name(4-bromonaphthalen-1-yl) 2-(2,4-dimethylphenoxy)acetate
PubChem CID17251849
Molecular FormulaC20H17BrO3
Molecular Weight385.26 g/mol
Exact Mass384.04
IUPAC Name(4-bromonaphthalen-1-yl) 2-(2,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)Oc2ccc(Br)c3ccccc23)c(C)c1
InChIInChI=1S/C20H17BrO3/c1-13-7-9-18(14(2)11-13)23-12-20(22)24-19-10-8-17(21)15-5-3-4-6-16(15)19/h3-11H,12H2,1-2H3
InChIKeyYUVMQFUQEOGBDW-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

5-bromo-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoic acid
CID 54854465
[4-(4-methylphenyl)phenyl] 2-(2,4-dimethylphenoxy)acetate
CID 19179319
(2-bromo-4-methylphenyl) 2-phenoxyacetate
CID 19178939
(4-propan-2-ylphenyl) 2-(2-bromo-4-methylphenoxy)acetate
CID 5208741
(4-bromo-2,6-dimethylphenyl) 2-(4-bromo-2-methylphenoxy)acetate
CID 3307497
(4-chloro-3-methylphenyl) 2-(2,4-dimethylphenoxy)acetate
CID 19179310
(2-bromo-4-chlorophenyl) 2-(2,5-dimethylphenoxy)acetate
CID 4564882
naphthalen-1-yl 2-(2,4-dibromophenoxy)acetate
CID 23010996
naphthalen-1-yl 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 23011174
(2-bromo-4-methylphenyl) 2-(2-tert-butyl-4-methylphenoxy)acetate
CID 19179152
(4-bromo-2-propan-2-ylphenyl) 2-(2,5-dimethylphenoxy)acetate
CID 17188151
(4-chloro-2-methylphenyl) 2-(2-methylphenoxy)acetate
CID 19172654

Frequently Asked Questions

What is the IUPAC name of (4-bromonaphthalen-1-yl) 2-(2,4-dimethylphenoxy)acetate?
The IUPAC name of (4-bromonaphthalen-1-yl) 2-(2,4-dimethylphenoxy)acetate (CID 17251849) is (4-bromonaphthalen-1-yl) 2-(2,4-dimethylphenoxy)acetate.
What is the SMILES notation for (4-bromonaphthalen-1-yl) 2-(2,4-dimethylphenoxy)acetate?
The canonical SMILES for (4-bromonaphthalen-1-yl) 2-(2,4-dimethylphenoxy)acetate is Cc1ccc(OCC(=O)Oc2ccc(Br)c3ccccc23)c(C)c1.
What is the InChIKey of (4-bromonaphthalen-1-yl) 2-(2,4-dimethylphenoxy)acetate?
The InChIKey is YUVMQFUQEOGBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrO3/c1-13-7-9-18(14(2)11-13)23-12-20(22)24-19-10-8-17(21)15-5-3-4-6-16(15)19/h3-11H,12H2,1-2H3.
What are the key properties of (4-bromonaphthalen-1-yl) 2-(2,4-dimethylphenoxy)acetate?
(4-bromonaphthalen-1-yl) 2-(2,4-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 (4-bromonaphthalen-1-yl) 2-(2,4-dimethylphenoxy)acetate is sourced from PubChem (CID 17251849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).