[(4-bromophenyl)-(2,4,6-trimethylphenyl)methyl] acetate

C18H19BrO2 — CID 135010883

IUPAC[(4-bromophenyl)-(2,4,6-trimethylphenyl)methyl] acetate
SMILESCC(=O)OC(c1ccc(Br)cc1)c1c(C)cc(C)cc1C
InChIInChI=1S/C18H19BrO2/c1-11-9-12(2)17(13(3)10-11)18(21-14(4)20)15-5-7-16(19)8-6-15/h5-10,18H,1-4H3
InChIKeyXTKMKYJSWKQUND-UHFFFAOYSA-N
MW347.25 g/mol
LogP5.03
Rot. Bonds3

About [(4-bromophenyl)-(2,4,6-trimethylphenyl)methyl] acetate

[(4-bromophenyl)-(2,4,6-trimethylphenyl)methyl] acetate (PubChem CID 135010883) has the molecular formula C18H19BrO2 and a molecular weight of 347.25 g/mol. Its IUPAC name is [(4-bromophenyl)-(2,4,6-trimethylphenyl)methyl] acetate.

Molecular Properties

Compound Name[(4-bromophenyl)-(2,4,6-trimethylphenyl)methyl] acetate
PubChem CID135010883
Molecular FormulaC18H19BrO2
Molecular Weight347.25 g/mol
Exact Mass346.06
IUPAC Name[(4-bromophenyl)-(2,4,6-trimethylphenyl)methyl] acetate
SMILESCC(=O)OC(c1ccc(Br)cc1)c1c(C)cc(C)cc1C
InChIInChI=1S/C18H19BrO2/c1-11-9-12(2)17(13(3)10-11)18(21-14(4)20)15-5-7-16(19)8-6-15/h5-10,18H,1-4H3
InChIKeyXTKMKYJSWKQUND-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.25
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[(1S,4S)-4-bromo-3,3-dimethylcyclohexyl]phenyl]methyl acetate
CID 25146751
(4R,5R)-5-(4-bromophenyl)-4-phenyloxolan-2-one
CID 6636442
(4R,5S)-5-(4-bromophenyl)-4-phenyloxolan-2-one
CID 14947879
Benzenemethanol, 4-methyl-alpha-phenyl-, 1-acetate
CID 602026
(2-Methylphenyl)phenylcarbinol, acetate (ester)
CID 602035
1-(4-Phenylphenyl)prop-2-enyl acetate
CID 19901247
[(4-Bromophenyl)-(3,3-difluoro-2-phenylcyclopropen-1-yl)methyl] acetate
CID 134888166
Methyl 4-[2-(4-bromophenyl)ethyl]-3-(fluoromethyl)-5-methylbenzoate
CID 177853278
Ethyl 4-bromo-2-(4-ethoxycarbonylphenyl)benzoate
CID 102034618
1(2,4,6-Trimethylphenyl) ethyl acetate
CID 10442974
[(1R)-1-(4-bromophenyl)ethyl] acetate
CID 11770642
1-(4-Bromophenyl)ethyl acetate
CID 13481020

Frequently Asked Questions

What is the IUPAC name of [(4-bromophenyl)-(2,4,6-trimethylphenyl)methyl] acetate?
The IUPAC name of [(4-bromophenyl)-(2,4,6-trimethylphenyl)methyl] acetate (CID 135010883) is [(4-bromophenyl)-(2,4,6-trimethylphenyl)methyl] acetate.
What is the SMILES notation for [(4-bromophenyl)-(2,4,6-trimethylphenyl)methyl] acetate?
The canonical SMILES for [(4-bromophenyl)-(2,4,6-trimethylphenyl)methyl] acetate is CC(=O)OC(c1ccc(Br)cc1)c1c(C)cc(C)cc1C.
What is the InChIKey of [(4-bromophenyl)-(2,4,6-trimethylphenyl)methyl] acetate?
The InChIKey is XTKMKYJSWKQUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO2/c1-11-9-12(2)17(13(3)10-11)18(21-14(4)20)15-5-7-16(19)8-6-15/h5-10,18H,1-4H3.
What are the key properties of [(4-bromophenyl)-(2,4,6-trimethylphenyl)methyl] acetate?
[(4-bromophenyl)-(2,4,6-trimethylphenyl)methyl] acetate has a molecular weight of 347.25 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-bromophenyl)-(2,4,6-trimethylphenyl)methyl] acetate is sourced from PubChem (CID 135010883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).