(4-bromo-2-propan-2-ylphenyl) 2-bromobenzoate

C16H14Br2O2 — CID 17188126

IUPAC(4-bromo-2-propan-2-ylphenyl) 2-bromobenzoate
SMILESCC(C)c1cc(Br)ccc1OC(=O)c1ccccc1Br
InChIInChI=1S/C16H14Br2O2/c1-10(2)13-9-11(17)7-8-15(13)20-16(19)12-5-3-4-6-14(12)18/h3-10H,1-2H3
InChIKeyYQEYWIWWXQWKTD-UHFFFAOYSA-N
MW398.09 g/mol
LogP5.55
Rot. Bonds3

About (4-bromo-2-propan-2-ylphenyl) 2-bromobenzoate

(4-bromo-2-propan-2-ylphenyl) 2-bromobenzoate (PubChem CID 17188126) has the molecular formula C16H14Br2O2 and a molecular weight of 398.09 g/mol. Its IUPAC name is (4-bromo-2-propan-2-ylphenyl) 2-bromobenzoate.

Molecular Properties

Compound Name(4-bromo-2-propan-2-ylphenyl) 2-bromobenzoate
PubChem CID17188126
Molecular FormulaC16H14Br2O2
Molecular Weight398.09 g/mol
Exact Mass395.94
IUPAC Name(4-bromo-2-propan-2-ylphenyl) 2-bromobenzoate
SMILESCC(C)c1cc(Br)ccc1OC(=O)c1ccccc1Br
InChIInChI=1S/C16H14Br2O2/c1-10(2)13-9-11(17)7-8-15(13)20-16(19)12-5-3-4-6-14(12)18/h3-10H,1-2H3
InChIKeyYQEYWIWWXQWKTD-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

(4-bromo-2-propan-2-ylphenyl) 3-bromo-4-methylbenzoate
CID 17188150
2-(4-bromo-2-propan-2-ylphenoxy)benzamide
CID 115402255
(2,4-dibromophenyl) 2-fluorobenzoate
CID 23011822
(2-propan-2-ylphenyl) 5-bromo-2-(2-phenylethoxy)benzoate
CID 23013157
(4-hydroxynaphthalen-1-yl) 2-bromobenzoate
CID 44603623
(4-bromo-2-chlorophenyl) 2-fluorobenzoate
CID 23011823
(4-bromo-2-propan-2-ylphenyl) 3-bromo-4-butoxybenzoate
CID 17188174
(4-bromo-2-propan-2-ylphenyl) 4-(2-methylpropoxy)benzoate
CID 17188163
(2-propan-2-ylphenyl) 2-hydroxybenzoate
CID 22898697
(4-bromo-2-propan-2-ylphenyl) 2-(2,6-dimethylphenoxy)acetate
CID 17188123
5-bromo-2-[2-(2-methylpropoxy)benzoyl]oxybenzoic acid
CID 54854563
ethyl 5-bromo-2-(2-ethoxybenzoyl)oxybenzoate
CID 17343270

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-propan-2-ylphenyl) 2-bromobenzoate?
The IUPAC name of (4-bromo-2-propan-2-ylphenyl) 2-bromobenzoate (CID 17188126) is (4-bromo-2-propan-2-ylphenyl) 2-bromobenzoate.
What is the SMILES notation for (4-bromo-2-propan-2-ylphenyl) 2-bromobenzoate?
The canonical SMILES for (4-bromo-2-propan-2-ylphenyl) 2-bromobenzoate is CC(C)c1cc(Br)ccc1OC(=O)c1ccccc1Br.
What is the InChIKey of (4-bromo-2-propan-2-ylphenyl) 2-bromobenzoate?
The InChIKey is YQEYWIWWXQWKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2O2/c1-10(2)13-9-11(17)7-8-15(13)20-16(19)12-5-3-4-6-14(12)18/h3-10H,1-2H3.
What are the key properties of (4-bromo-2-propan-2-ylphenyl) 2-bromobenzoate?
(4-bromo-2-propan-2-ylphenyl) 2-bromobenzoate 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 (4-bromo-2-propan-2-ylphenyl) 2-bromobenzoate is sourced from PubChem (CID 17188126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).