(2,3-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate

C16H14BrClO3 — CID 2235068

IUPAC(2,3-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
SMILESCc1cccc(OC(=O)COc2ccc(Br)cc2Cl)c1C
InChIInChI=1S/C16H14BrClO3/c1-10-4-3-5-14(11(10)2)21-16(19)9-20-15-7-6-12(17)8-13(15)18/h3-8H,9H2,1-2H3
InChIKeySVSXAWPFQOJXPN-UHFFFAOYSA-N
MW369.64 g/mol
LogP4.70
Rot. Bonds4

About (2,3-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate

(2,3-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate (PubChem CID 2235068) has the molecular formula C16H14BrClO3 and a molecular weight of 369.64 g/mol. Its IUPAC name is (2,3-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate.

Molecular Properties

Compound Name(2,3-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
PubChem CID2235068
Molecular FormulaC16H14BrClO3
Molecular Weight369.64 g/mol
Exact Mass367.98
IUPAC Name(2,3-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
SMILESCc1cccc(OC(=O)COc2ccc(Br)cc2Cl)c1C
InChIInChI=1S/C16H14BrClO3/c1-10-4-3-5-14(11(10)2)21-16(19)9-20-15-7-6-12(17)8-13(15)18/h3-8H,9H2,1-2H3
InChIKeySVSXAWPFQOJXPN-UHFFFAOYSA-N
XLogP4.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.64
LogP ≤ 54.70
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

(2,5-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 23011161
(4-bromo-2-tert-butylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 17074465
2-(4-bromo-2-chlorophenoxy)-N-(2,6-dimethylphenyl)acetamide
CID 2230439
(2-bromo-4-ethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate
CID 23011150
(4-bromo-2-propan-2-ylphenyl) 2-(2,6-dimethylphenoxy)acetate
CID 17188123
(4-bromo-2-chlorophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012558
(2-methylphenyl) 2-(2,3,5-trimethylphenoxy)acetate
CID 19179491
(2,3-dimethylphenyl) 2-(4-methoxyphenoxy)acetate
CID 4927357
2-(4-bromo-2-chlorophenoxy)-1-(3-bromophenyl)ethanone
CID 7809726
naphthalen-1-yl 2-(2,4-dibromophenoxy)acetate
CID 23010996
(4-bromo-2-propan-2-ylphenyl) 2-(2,5-dimethylphenoxy)acetate
CID 17188151
2-(4-bromo-2-chlorophenoxy)-N-(3-methyl-2-pyridinyl)acetamide
CID 17173876

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate?
The IUPAC name of (2,3-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate (CID 2235068) is (2,3-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate.
What is the SMILES notation for (2,3-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate?
The canonical SMILES for (2,3-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate is Cc1cccc(OC(=O)COc2ccc(Br)cc2Cl)c1C.
What is the InChIKey of (2,3-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate?
The InChIKey is SVSXAWPFQOJXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClO3/c1-10-4-3-5-14(11(10)2)21-16(19)9-20-15-7-6-12(17)8-13(15)18/h3-8H,9H2,1-2H3.
What are the key properties of (2,3-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate?
(2,3-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate has a molecular weight of 369.64 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylphenyl) 2-(4-bromo-2-chlorophenoxy)acetate is sourced from PubChem (CID 2235068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).