(4-chloro-3-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate

C17H16BrClO3 — CID 19175821

IUPAC(4-chloro-3-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate
SMILESCc1cc(OC(=O)COc2c(C)cc(Br)cc2C)ccc1Cl
InChIInChI=1S/C17H16BrClO3/c1-10-8-14(4-5-15(10)19)22-16(20)9-21-17-11(2)6-13(18)7-12(17)3/h4-8H,9H2,1-3H3
InChIKeyZWSBFVSEJDLUTA-UHFFFAOYSA-N
MW383.67 g/mol
LogP5.01
Rot. Bonds4

About (4-chloro-3-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate

(4-chloro-3-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate (PubChem CID 19175821) has the molecular formula C17H16BrClO3 and a molecular weight of 383.67 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate.

Molecular Properties

Compound Name(4-chloro-3-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate
PubChem CID19175821
Molecular FormulaC17H16BrClO3
Molecular Weight383.67 g/mol
Exact Mass382.00
IUPAC Name(4-chloro-3-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate
SMILESCc1cc(OC(=O)COc2c(C)cc(Br)cc2C)ccc1Cl
InChIInChI=1S/C17H16BrClO3/c1-10-8-14(4-5-15(10)19)22-16(20)9-21-17-11(2)6-13(18)7-12(17)3/h4-8H,9H2,1-3H3
InChIKeyZWSBFVSEJDLUTA-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'}

Analyze (4-chloro-3-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 700512
(3-chloro-4-methylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate
CID 23011020
(3,4-dimethylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 19167643
(4-chloro-3-methylphenyl) 2-(4-ethylphenoxy)acetate
CID 19178993
(4-chloro-3-methylphenyl) 2-(2,4-dimethylphenoxy)acetate
CID 19179310
(4-chloro-3-methylphenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 917935
(4-bromo-2-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 23011169
4-[2-(4-chloro-3-methylphenoxy)acetyl]oxybenzoic acid
CID 54854815
(4-chloro-3,5-dimethylphenyl) 2-(4-bromophenoxy)acetate
CID 5119048
(4-propylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 19179045
(4-bromophenyl) 2-(4-bromo-3-methylphenoxy)acetate
CID 19179258
ethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 875019

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate?
The IUPAC name of (4-chloro-3-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate (CID 19175821) is (4-chloro-3-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate.
What is the SMILES notation for (4-chloro-3-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate?
The canonical SMILES for (4-chloro-3-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate is Cc1cc(OC(=O)COc2c(C)cc(Br)cc2C)ccc1Cl.
What is the InChIKey of (4-chloro-3-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate?
The InChIKey is ZWSBFVSEJDLUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClO3/c1-10-8-14(4-5-15(10)19)22-16(20)9-21-17-11(2)6-13(18)7-12(17)3/h4-8H,9H2,1-3H3.
What are the key properties of (4-chloro-3-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate?
(4-chloro-3-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)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-chloro-3-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate is sourced from PubChem (CID 19175821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).