[2-(4-tert-butylphenyl)-2-oxoethyl] 3,5-dichlorobenzoate

C19H18Cl2O3 — CID 7723974

IUPAC[2-(4-tert-butylphenyl)-2-oxoethyl] 3,5-dichlorobenzoate
SMILESCC(C)(C)c1ccc(C(=O)COC(=O)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C19H18Cl2O3/c1-19(2,3)14-6-4-12(5-7-14)17(22)11-24-18(23)13-8-15(20)10-16(21)9-13/h4-10H,11H2,1-3H3
InChIKeyAQLQNJMRNGAHQL-UHFFFAOYSA-N
MW365.26 g/mol
LogP5.33
Rot. Bonds4

About [2-(4-tert-butylphenyl)-2-oxoethyl] 3,5-dichlorobenzoate

[2-(4-tert-butylphenyl)-2-oxoethyl] 3,5-dichlorobenzoate (PubChem CID 7723974) has the molecular formula C19H18Cl2O3 and a molecular weight of 365.26 g/mol. Its IUPAC name is [2-(4-tert-butylphenyl)-2-oxoethyl] 3,5-dichlorobenzoate.

Molecular Properties

Compound Name[2-(4-tert-butylphenyl)-2-oxoethyl] 3,5-dichlorobenzoate
PubChem CID7723974
Molecular FormulaC19H18Cl2O3
Molecular Weight365.26 g/mol
Exact Mass364.06
IUPAC Name[2-(4-tert-butylphenyl)-2-oxoethyl] 3,5-dichlorobenzoate
SMILESCC(C)(C)c1ccc(C(=O)COC(=O)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C19H18Cl2O3/c1-19(2,3)14-6-4-12(5-7-14)17(22)11-24-18(23)13-8-15(20)10-16(21)9-13/h4-10H,11H2,1-3H3
InChIKeyAQLQNJMRNGAHQL-UHFFFAOYSA-N
XLogP5.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.26
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-tert-butylphenyl)-2-oxoethyl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385627
[2-(4-tert-butylphenyl)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 7786276
[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-tert-butylphenoxy)propanoate
CID 4121287
[2-(4-tert-butylphenyl)-2-oxoethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 7873941
[2-(4-chlorophenyl)-2-oxoethyl] 3-chloro-4,5-diethoxybenzoate
CID 3931709
[2-(4-chlorophenyl)-2-oxoethyl] 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 7827856
2-methoxyethyl 3-tert-butyl-5-chlorobenzoate
CID 171727915
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 4-tert-butylbenzoate
CID 7891762
[2-(4-tert-butylphenyl)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 16521348
[2-(4-tert-butylanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 2535262
[2-(4-tert-butylphenyl)-2-oxoethyl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 46513987
[2-(4-chlorophenyl)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 3269803

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylphenyl)-2-oxoethyl] 3,5-dichlorobenzoate?
The IUPAC name of [2-(4-tert-butylphenyl)-2-oxoethyl] 3,5-dichlorobenzoate (CID 7723974) is [2-(4-tert-butylphenyl)-2-oxoethyl] 3,5-dichlorobenzoate.
What is the SMILES notation for [2-(4-tert-butylphenyl)-2-oxoethyl] 3,5-dichlorobenzoate?
The canonical SMILES for [2-(4-tert-butylphenyl)-2-oxoethyl] 3,5-dichlorobenzoate is CC(C)(C)c1ccc(C(=O)COC(=O)c2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of [2-(4-tert-butylphenyl)-2-oxoethyl] 3,5-dichlorobenzoate?
The InChIKey is AQLQNJMRNGAHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2O3/c1-19(2,3)14-6-4-12(5-7-14)17(22)11-24-18(23)13-8-15(20)10-16(21)9-13/h4-10H,11H2,1-3H3.
What are the key properties of [2-(4-tert-butylphenyl)-2-oxoethyl] 3,5-dichlorobenzoate?
[2-(4-tert-butylphenyl)-2-oxoethyl] 3,5-dichlorobenzoate has a molecular weight of 365.26 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylphenyl)-2-oxoethyl] 3,5-dichlorobenzoate is sourced from PubChem (CID 7723974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).