(3-chloro-4-methylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate

C16H13Br2ClO3 — CID 23011020

IUPAC(3-chloro-4-methylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate
SMILESCc1ccc(OC(=O)COc2c(C)cc(Br)cc2Br)cc1Cl
InChIInChI=1S/C16H13Br2ClO3/c1-9-3-4-12(7-14(9)19)22-15(20)8-21-16-10(2)5-11(17)6-13(16)18/h3-7H,8H2,1-2H3
InChIKeySVMDFJFZPDXIGT-UHFFFAOYSA-N
MW448.54 g/mol
LogP5.47
Rot. Bonds4

About (3-chloro-4-methylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate

(3-chloro-4-methylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate (PubChem CID 23011020) has the molecular formula C16H13Br2ClO3 and a molecular weight of 448.54 g/mol. Its IUPAC name is (3-chloro-4-methylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate.

Molecular Properties

Compound Name(3-chloro-4-methylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate
PubChem CID23011020
Molecular FormulaC16H13Br2ClO3
Molecular Weight448.54 g/mol
Exact Mass445.89
IUPAC Name(3-chloro-4-methylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate
SMILESCc1ccc(OC(=O)COc2c(C)cc(Br)cc2Br)cc1Cl
InChIInChI=1S/C16H13Br2ClO3/c1-9-3-4-12(7-14(9)19)22-15(20)8-21-16-10(2)5-11(17)6-13(16)18/h3-7H,8H2,1-2H3
InChIKeySVMDFJFZPDXIGT-UHFFFAOYSA-N
XLogP5.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 55.47
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-chloro-3-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 19175821
(4-butan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate
CID 23011041
propan-2-yl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate
CID 17160862
2-methylpropyl 4-[2-(2,4-dibromo-6-methylphenoxy)acetyl]oxybenzoate
CID 17149590
(2-propan-2-ylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate
CID 23011034
2-(2,4-dibromo-6-methylphenoxy)acetate
CID 6921474
(4-bromo-2,6-dimethylphenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 3306029
(4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 700512
(3,4-dimethylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 19167643
(4-bromo-2,6-dimethylphenyl) 2-(4-bromo-2-methylphenoxy)acetate
CID 3307497
(4-bromophenyl) 2-(4-bromo-3-methylphenoxy)acetate
CID 19179258
(4-bromo-2-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 23011169

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-methylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate?
The IUPAC name of (3-chloro-4-methylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate (CID 23011020) is (3-chloro-4-methylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate.
What is the SMILES notation for (3-chloro-4-methylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate?
The canonical SMILES for (3-chloro-4-methylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate is Cc1ccc(OC(=O)COc2c(C)cc(Br)cc2Br)cc1Cl.
What is the InChIKey of (3-chloro-4-methylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate?
The InChIKey is SVMDFJFZPDXIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2ClO3/c1-9-3-4-12(7-14(9)19)22-15(20)8-21-16-10(2)5-11(17)6-13(16)18/h3-7H,8H2,1-2H3.
What are the key properties of (3-chloro-4-methylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate?
(3-chloro-4-methylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate has a molecular weight of 448.54 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-methylphenyl) 2-(2,4-dibromo-6-methylphenoxy)acetate is sourced from PubChem (CID 23011020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).