tert-butyl 2-[3-bromo-4-(4-chlorobenzoyl)phenyl]acetate

C19H18BrClO3 — CID 159968953

IUPACtert-butyl 2-[3-bromo-4-(4-chlorobenzoyl)phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(C(=O)c2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C19H18BrClO3/c1-19(2,3)24-17(22)11-12-4-9-15(16(20)10-12)18(23)13-5-7-14(21)8-6-13/h4-10H,11H2,1-3H3
InChIKeyTZACOKSICFRLDP-UHFFFAOYSA-N
MW409.71 g/mol
LogP5.22
Rot. Bonds4

About tert-butyl 2-[3-bromo-4-(4-chlorobenzoyl)phenyl]acetate

tert-butyl 2-[3-bromo-4-(4-chlorobenzoyl)phenyl]acetate (PubChem CID 159968953) has the molecular formula C19H18BrClO3 and a molecular weight of 409.71 g/mol. Its IUPAC name is tert-butyl 2-[3-bromo-4-(4-chlorobenzoyl)phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-bromo-4-(4-chlorobenzoyl)phenyl]acetate
PubChem CID159968953
Molecular FormulaC19H18BrClO3
Molecular Weight409.71 g/mol
Exact Mass408.01
IUPAC Nametert-butyl 2-[3-bromo-4-(4-chlorobenzoyl)phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(C(=O)c2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C19H18BrClO3/c1-19(2,3)24-17(22)11-12-4-9-15(16(20)10-12)18(23)13-5-7-14(21)8-6-13/h4-10H,11H2,1-3H3
InChIKeyTZACOKSICFRLDP-UHFFFAOYSA-N
XLogP5.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.71
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-bromo-4-(4-chlorobenzoyl)phenyl]acetate?
The IUPAC name of tert-butyl 2-[3-bromo-4-(4-chlorobenzoyl)phenyl]acetate (CID 159968953) is tert-butyl 2-[3-bromo-4-(4-chlorobenzoyl)phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[3-bromo-4-(4-chlorobenzoyl)phenyl]acetate?
The canonical SMILES for tert-butyl 2-[3-bromo-4-(4-chlorobenzoyl)phenyl]acetate is CC(C)(C)OC(=O)Cc1ccc(C(=O)c2ccc(Cl)cc2)c(Br)c1.
What is the InChIKey of tert-butyl 2-[3-bromo-4-(4-chlorobenzoyl)phenyl]acetate?
The InChIKey is TZACOKSICFRLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrClO3/c1-19(2,3)24-17(22)11-12-4-9-15(16(20)10-12)18(23)13-5-7-14(21)8-6-13/h4-10H,11H2,1-3H3.
What are the key properties of tert-butyl 2-[3-bromo-4-(4-chlorobenzoyl)phenyl]acetate?
tert-butyl 2-[3-bromo-4-(4-chlorobenzoyl)phenyl]acetate has a molecular weight of 409.71 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-bromo-4-(4-chlorobenzoyl)phenyl]acetate is sourced from PubChem (CID 159968953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).