[4-(4-bromophenyl)phenyl] 2,2-dimethylpropanoate

C17H17BrO2 — CID 22447512

IUPAC[4-(4-bromophenyl)phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H17BrO2/c1-17(2,3)16(19)20-15-10-6-13(7-11-15)12-4-8-14(18)9-5-12/h4-11H,1-3H3
InChIKeyYUXFOLXPYBSDIO-UHFFFAOYSA-N
MW333.23 g/mol
LogP5.07
Rot. Bonds2

About [4-(4-bromophenyl)phenyl] 2,2-dimethylpropanoate

[4-(4-bromophenyl)phenyl] 2,2-dimethylpropanoate (PubChem CID 22447512) has the molecular formula C17H17BrO2 and a molecular weight of 333.23 g/mol. Its IUPAC name is [4-(4-bromophenyl)phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(4-bromophenyl)phenyl] 2,2-dimethylpropanoate
PubChem CID22447512
Molecular FormulaC17H17BrO2
Molecular Weight333.23 g/mol
Exact Mass332.04
IUPAC Name[4-(4-bromophenyl)phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H17BrO2/c1-17(2,3)16(19)20-15-10-6-13(7-11-15)12-4-8-14(18)9-5-12/h4-11H,1-3H3
InChIKeyYUXFOLXPYBSDIO-UHFFFAOYSA-N
XLogP5.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.23
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methylphenyl)phenyl] 2,2-dimethylpropanoate
CID 19166233
[4-(4-bromophenyl)phenyl] carbamate
CID 151826430
Propanoic acid, 2,2-dimethyl-, 4-sulfophenyl ester, sodium salt (1:1)
CID 57369946
carbonochloridic acid;phenyl 2,2-dimethylpropanoate
CID 174754992
(2-deuterio-4-methylphenyl) 2,2-dimethylpropanoate
CID 135041474
[4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-1-(4-methoxyphenyl)ethyl]phenyl] 2,2-dimethylpropanoate
CID 142863748
(4-bromophenyl) 2,3-dibromo-2-(bromomethyl)butanoate
CID 71381861
(4-amino-3-methylphenyl) 2,2-dimethylpropanoate
CID 19810868
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2,2-dimethylpropanoate
CID 126558090
5-bromo-2-(2,2-dimethylpropanoyloxy)benzoic acid
CID 54854192
[4-[3-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate
CID 135266625
[4-(2-chloro-2-methylpropanoyl)oxyphenyl] 2-chloro-2-methylpropanoate
CID 101006575

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromophenyl)phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(4-bromophenyl)phenyl] 2,2-dimethylpropanoate (CID 22447512) is [4-(4-bromophenyl)phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(4-bromophenyl)phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(4-bromophenyl)phenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of [4-(4-bromophenyl)phenyl] 2,2-dimethylpropanoate?
The InChIKey is YUXFOLXPYBSDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO2/c1-17(2,3)16(19)20-15-10-6-13(7-11-15)12-4-8-14(18)9-5-12/h4-11H,1-3H3.
What are the key properties of [4-(4-bromophenyl)phenyl] 2,2-dimethylpropanoate?
[4-(4-bromophenyl)phenyl] 2,2-dimethylpropanoate has a molecular weight of 333.23 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromophenyl)phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 22447512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).