(4-chloro-3,5-dimethylphenyl) 2-(4-bromophenoxy)acetate

C16H14BrClO3 — CID 5119048

IUPAC(4-chloro-3,5-dimethylphenyl) 2-(4-bromophenoxy)acetate
SMILESCc1cc(OC(=O)COc2ccc(Br)cc2)cc(C)c1Cl
InChIInChI=1S/C16H14BrClO3/c1-10-7-14(8-11(2)16(10)18)21-15(19)9-20-13-5-3-12(17)4-6-13/h3-8H,9H2,1-2H3
InChIKeyCHMFLXZPMCFLIT-UHFFFAOYSA-N
MW369.64 g/mol
LogP4.70
Rot. Bonds4

About (4-chloro-3,5-dimethylphenyl) 2-(4-bromophenoxy)acetate

(4-chloro-3,5-dimethylphenyl) 2-(4-bromophenoxy)acetate (PubChem CID 5119048) has the molecular formula C16H14BrClO3 and a molecular weight of 369.64 g/mol. Its IUPAC name is (4-chloro-3,5-dimethylphenyl) 2-(4-bromophenoxy)acetate.

Molecular Properties

Compound Name(4-chloro-3,5-dimethylphenyl) 2-(4-bromophenoxy)acetate
PubChem CID5119048
Molecular FormulaC16H14BrClO3
Molecular Weight369.64 g/mol
Exact Mass367.98
IUPAC Name(4-chloro-3,5-dimethylphenyl) 2-(4-bromophenoxy)acetate
SMILESCc1cc(OC(=O)COc2ccc(Br)cc2)cc(C)c1Cl
InChIInChI=1S/C16H14BrClO3/c1-10-7-14(8-11(2)16(10)18)21-15(19)9-20-13-5-3-12(17)4-6-13/h3-8H,9H2,1-2H3
InChIKeyCHMFLXZPMCFLIT-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

(4-chloro-3,5-dimethylphenyl) 2-(4-chloro-3,5-dimethylphenoxy)acetate
CID 19170867
(4-bromophenyl) 2-(4-bromo-3-methylphenoxy)acetate
CID 19179258
(4-chloro-3-methylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 700512
(4-chloro-3-methylphenyl) 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 19175821
(4-bromophenyl) 2-(2,5-dichlorophenoxy)acetate
CID 19179126
(3,4-dimethylphenyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 19167643
(4-chloro-3-methylphenyl) 2-(4-ethylphenoxy)acetate
CID 19178993
(4-chlorophenyl) 2-[4-[2-(4-chlorophenoxy)-2-oxoethoxy]phenoxy]acetate
CID 10503577
(4-chloro-3,5-dimethylphenyl) 4-chlorobutanoate
CID 54792702
(3,4-dimethylphenyl) 2-[4-(4-methylphenyl)phenoxy]acetate
CID 19180769
4-bromo-N-[2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]ethyl]benzamide
CID 108539348
N-(4-bromo-2-iodophenyl)-2-(4-chloro-3,5-dimethylphenoxy)acetamide
CID 3608675

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3,5-dimethylphenyl) 2-(4-bromophenoxy)acetate?
The IUPAC name of (4-chloro-3,5-dimethylphenyl) 2-(4-bromophenoxy)acetate (CID 5119048) is (4-chloro-3,5-dimethylphenyl) 2-(4-bromophenoxy)acetate.
What is the SMILES notation for (4-chloro-3,5-dimethylphenyl) 2-(4-bromophenoxy)acetate?
The canonical SMILES for (4-chloro-3,5-dimethylphenyl) 2-(4-bromophenoxy)acetate is Cc1cc(OC(=O)COc2ccc(Br)cc2)cc(C)c1Cl.
What is the InChIKey of (4-chloro-3,5-dimethylphenyl) 2-(4-bromophenoxy)acetate?
The InChIKey is CHMFLXZPMCFLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClO3/c1-10-7-14(8-11(2)16(10)18)21-15(19)9-20-13-5-3-12(17)4-6-13/h3-8H,9H2,1-2H3.
What are the key properties of (4-chloro-3,5-dimethylphenyl) 2-(4-bromophenoxy)acetate?
(4-chloro-3,5-dimethylphenyl) 2-(4-bromophenoxy)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 (4-chloro-3,5-dimethylphenyl) 2-(4-bromophenoxy)acetate is sourced from PubChem (CID 5119048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).