[4-(2-methylbutan-2-yl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate

C19H20BrClO3 — CID 23010707

IUPAC[4-(2-methylbutan-2-yl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate
SMILESCCC(C)(C)c1ccc(OC(=O)COc2ccc(Cl)cc2Br)cc1
InChIInChI=1S/C19H20BrClO3/c1-4-19(2,3)13-5-8-15(9-6-13)24-18(22)12-23-17-10-7-14(21)11-16(17)20/h5-11H,4,12H2,1-3H3
InChIKeyIAOPGDVEXHTKMO-UHFFFAOYSA-N
MW411.72 g/mol
LogP5.77
Rot. Bonds6

About [4-(2-methylbutan-2-yl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate

[4-(2-methylbutan-2-yl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate (PubChem CID 23010707) has the molecular formula C19H20BrClO3 and a molecular weight of 411.72 g/mol. Its IUPAC name is [4-(2-methylbutan-2-yl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate.

Molecular Properties

Compound Name[4-(2-methylbutan-2-yl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate
PubChem CID23010707
Molecular FormulaC19H20BrClO3
Molecular Weight411.72 g/mol
Exact Mass410.03
IUPAC Name[4-(2-methylbutan-2-yl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate
SMILESCCC(C)(C)c1ccc(OC(=O)COc2ccc(Cl)cc2Br)cc1
InChIInChI=1S/C19H20BrClO3/c1-4-19(2,3)13-5-8-15(9-6-13)24-18(22)12-23-17-10-7-14(21)11-16(17)20/h5-11H,4,12H2,1-3H3
InChIKeyIAOPGDVEXHTKMO-UHFFFAOYSA-N
XLogP5.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.72
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(2-methylbutan-2-yl)phenyl] 2-(2-bromo-4-chlorophenoxy)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-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate
CID 23010692
[4-(2,2-dicyanoethenyl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 19220048
(4-methoxyphenyl) 2-(2,4-dichlorophenoxy)acetate
CID 914130
(4-bromophenyl) 2-(2,5-dichlorophenoxy)acetate
CID 19179126
[4-(2-methylbutan-2-yl)phenyl] 3-bromo-4-butoxybenzoate
CID 23012232
[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]oxyphenyl] 2-methylbutanoate
CID 22976480
(2-bromo-4-chlorophenyl) 2-(2,5-dimethylphenoxy)acetate
CID 4564882
(2-oxochromen-7-yl) 2-(2-bromo-4-chlorophenoxy)acetate
CID 7920899
(4-propan-2-ylphenyl) 2-(2-bromo-4-methylphenoxy)acetate
CID 5208741
2-(2-bromo-4-chlorophenoxy)-N-(2-hydroxy-2-methylbutyl)acetamide
CID 65114245
2-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoic acid
CID 54854905
(4-chloro-3-methylphenyl) 2-(4-chloro-2-methylphenoxy)acetate
CID 917935

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylbutan-2-yl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate?
The IUPAC name of [4-(2-methylbutan-2-yl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate (CID 23010707) is [4-(2-methylbutan-2-yl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate.
What is the SMILES notation for [4-(2-methylbutan-2-yl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate?
The canonical SMILES for [4-(2-methylbutan-2-yl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate is CCC(C)(C)c1ccc(OC(=O)COc2ccc(Cl)cc2Br)cc1.
What is the InChIKey of [4-(2-methylbutan-2-yl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate?
The InChIKey is IAOPGDVEXHTKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrClO3/c1-4-19(2,3)13-5-8-15(9-6-13)24-18(22)12-23-17-10-7-14(21)11-16(17)20/h5-11H,4,12H2,1-3H3.
What are the key properties of [4-(2-methylbutan-2-yl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate?
[4-(2-methylbutan-2-yl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate has a molecular weight of 411.72 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylbutan-2-yl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate is sourced from PubChem (CID 23010707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).