(4-bromo-2,6-dimethylphenyl) 2-(4-chloro-2-methylphenoxy)acetate

C17H16BrClO3 — CID 3306029

IUPAC(4-bromo-2,6-dimethylphenyl) 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)Oc1c(C)cc(Br)cc1C
InChIInChI=1S/C17H16BrClO3/c1-10-8-14(19)4-5-15(10)21-9-16(20)22-17-11(2)6-13(18)7-12(17)3/h4-8H,9H2,1-3H3
InChIKeyYFUWWWIRIULOIW-UHFFFAOYSA-N
MW383.67 g/mol
LogP5.01
Rot. Bonds4

About (4-bromo-2,6-dimethylphenyl) 2-(4-chloro-2-methylphenoxy)acetate

(4-bromo-2,6-dimethylphenyl) 2-(4-chloro-2-methylphenoxy)acetate (PubChem CID 3306029) has the molecular formula C17H16BrClO3 and a molecular weight of 383.67 g/mol. Its IUPAC name is (4-bromo-2,6-dimethylphenyl) 2-(4-chloro-2-methylphenoxy)acetate.

Molecular Properties

Compound Name(4-bromo-2,6-dimethylphenyl) 2-(4-chloro-2-methylphenoxy)acetate
PubChem CID3306029
Molecular FormulaC17H16BrClO3
Molecular Weight383.67 g/mol
Exact Mass382.00
IUPAC Name(4-bromo-2,6-dimethylphenyl) 2-(4-chloro-2-methylphenoxy)acetate
SMILESCc1cc(Cl)ccc1OCC(=O)Oc1c(C)cc(Br)cc1C
InChIInChI=1S/C17H16BrClO3/c1-10-8-14(19)4-5-15(10)21-9-16(20)22-17-11(2)6-13(18)7-12(17)3/h4-8H,9H2,1-3H3
InChIKeyYFUWWWIRIULOIW-UHFFFAOYSA-N
XLogP5.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.67
LogP ≤ 55.01
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-2,6-dimethylphenyl) 2-(4-bromo-2-methylphenoxy)acetate
CID 3307497
methyl 5-bromo-2-[2-(4-chloro-2-methylphenoxy)acetyl]oxybenzoate
CID 17339894
(4-chloro-2-methylphenyl) 2-(2-methylphenoxy)acetate
CID 19172654
(4-bromo-2-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 23011169
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
(4-chloro-3-methylphenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 917935
acetyl 2-(4-chloro-2-methylphenoxy)acetate
CID 175377307
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-(4-chloro-2-methylphenoxy)acetate
CID 7779465
(2,4-dibromo-6-methylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012561
(4-chloro-2-methylphenyl) 2-(3,5-dimethylphenoxy)acetate
CID 19172651
(4-nitrophenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 832933
methyl 5-chloro-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoate
CID 28587989

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,6-dimethylphenyl) 2-(4-chloro-2-methylphenoxy)acetate?
The IUPAC name of (4-bromo-2,6-dimethylphenyl) 2-(4-chloro-2-methylphenoxy)acetate (CID 3306029) is (4-bromo-2,6-dimethylphenyl) 2-(4-chloro-2-methylphenoxy)acetate.
What is the SMILES notation for (4-bromo-2,6-dimethylphenyl) 2-(4-chloro-2-methylphenoxy)acetate?
The canonical SMILES for (4-bromo-2,6-dimethylphenyl) 2-(4-chloro-2-methylphenoxy)acetate is Cc1cc(Cl)ccc1OCC(=O)Oc1c(C)cc(Br)cc1C.
What is the InChIKey of (4-bromo-2,6-dimethylphenyl) 2-(4-chloro-2-methylphenoxy)acetate?
The InChIKey is YFUWWWIRIULOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClO3/c1-10-8-14(19)4-5-15(10)21-9-16(20)22-17-11(2)6-13(18)7-12(17)3/h4-8H,9H2,1-3H3.
What are the key properties of (4-bromo-2,6-dimethylphenyl) 2-(4-chloro-2-methylphenoxy)acetate?
(4-bromo-2,6-dimethylphenyl) 2-(4-chloro-2-methylphenoxy)acetate has a molecular weight of 383.67 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,6-dimethylphenyl) 2-(4-chloro-2-methylphenoxy)acetate is sourced from PubChem (CID 3306029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).