(2,6-dibromo-4-propan-2-ylphenyl) benzoate

C16H14Br2O2 — CID 166101153

IUPAC(2,6-dibromo-4-propan-2-ylphenyl) benzoate
SMILESCC(C)c1cc(Br)c(OC(=O)c2ccccc2)c(Br)c1
InChIInChI=1S/C16H14Br2O2/c1-10(2)12-8-13(17)15(14(18)9-12)20-16(19)11-6-4-3-5-7-11/h3-10H,1-2H3
InChIKeyMQEUJGSMUXISGW-UHFFFAOYSA-N
MW398.09 g/mol
LogP5.55
Rot. Bonds3

About (2,6-dibromo-4-propan-2-ylphenyl) benzoate

(2,6-dibromo-4-propan-2-ylphenyl) benzoate (PubChem CID 166101153) has the molecular formula C16H14Br2O2 and a molecular weight of 398.09 g/mol. Its IUPAC name is (2,6-dibromo-4-propan-2-ylphenyl) benzoate.

Molecular Properties

Compound Name(2,6-dibromo-4-propan-2-ylphenyl) benzoate
PubChem CID166101153
Molecular FormulaC16H14Br2O2
Molecular Weight398.09 g/mol
Exact Mass395.94
IUPAC Name(2,6-dibromo-4-propan-2-ylphenyl) benzoate
SMILESCC(C)c1cc(Br)c(OC(=O)c2ccccc2)c(Br)c1
InChIInChI=1S/C16H14Br2O2/c1-10(2)12-8-13(17)15(14(18)9-12)20-16(19)11-6-4-3-5-7-11/h3-10H,1-2H3
InChIKeyMQEUJGSMUXISGW-UHFFFAOYSA-N
XLogP5.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.09
LogP ≤ 55.55
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

(2,4,6-tribromophenyl) benzoate
CID 13070430
(2-benzoyloxy-3-ethyl-5-propan-2-ylphenyl) benzoate
CID 67424979
[2,6-dibromo-4-[2-(3,5-dibromo-4-methoxyphenyl)propan-2-yl]phenyl] benzoate
CID 58805686
(2-bromo-4,6-dichlorophenyl) benzoate
CID 23010908
(2,4-dibromophenazin-1-yl) benzoate
CID 118196898
(2-benzoyloxy-4,6-diethyl-3-propan-2-ylphenyl) benzoate
CID 87397213
bis(4-propan-2-ylphenyl) benzene-1,3-dicarboxylate
CID 91739884
(2,4,6-tribromophenyl) 3,5-dibromobenzoate
CID 19911714
(2,3,4,5,6-pentachlorophenyl) benzoate
CID 5088256
1-(3-bromophenyl)ethyl benzoate
CID 141056018
(4-benzoyloxy-3-bromophenyl) benzoate
CID 1103889
[2-(2-benzoyloxy-4,5-dibromobenzoyl)-4,5-dibromophenyl] benzoate
CID 141250024

Frequently Asked Questions

What is the IUPAC name of (2,6-dibromo-4-propan-2-ylphenyl) benzoate?
The IUPAC name of (2,6-dibromo-4-propan-2-ylphenyl) benzoate (CID 166101153) is (2,6-dibromo-4-propan-2-ylphenyl) benzoate.
What is the SMILES notation for (2,6-dibromo-4-propan-2-ylphenyl) benzoate?
The canonical SMILES for (2,6-dibromo-4-propan-2-ylphenyl) benzoate is CC(C)c1cc(Br)c(OC(=O)c2ccccc2)c(Br)c1.
What is the InChIKey of (2,6-dibromo-4-propan-2-ylphenyl) benzoate?
The InChIKey is MQEUJGSMUXISGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2O2/c1-10(2)12-8-13(17)15(14(18)9-12)20-16(19)11-6-4-3-5-7-11/h3-10H,1-2H3.
What are the key properties of (2,6-dibromo-4-propan-2-ylphenyl) benzoate?
(2,6-dibromo-4-propan-2-ylphenyl) benzoate has a molecular weight of 398.09 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dibromo-4-propan-2-ylphenyl) benzoate is sourced from PubChem (CID 166101153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).