(4-bromo-2-propan-2-ylphenyl) 3-bromo-4-methylbenzoate

C17H16Br2O2 — CID 17188150

IUPAC(4-bromo-2-propan-2-ylphenyl) 3-bromo-4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(Br)cc2C(C)C)cc1Br
InChIInChI=1S/C17H16Br2O2/c1-10(2)14-9-13(18)6-7-16(14)21-17(20)12-5-4-11(3)15(19)8-12/h4-10H,1-3H3
InChIKeyKRQJIOOWDZDMTJ-UHFFFAOYSA-N
MW412.12 g/mol
LogP5.86
Rot. Bonds3

About (4-bromo-2-propan-2-ylphenyl) 3-bromo-4-methylbenzoate

(4-bromo-2-propan-2-ylphenyl) 3-bromo-4-methylbenzoate (PubChem CID 17188150) has the molecular formula C17H16Br2O2 and a molecular weight of 412.12 g/mol. Its IUPAC name is (4-bromo-2-propan-2-ylphenyl) 3-bromo-4-methylbenzoate.

Molecular Properties

Compound Name(4-bromo-2-propan-2-ylphenyl) 3-bromo-4-methylbenzoate
PubChem CID17188150
Molecular FormulaC17H16Br2O2
Molecular Weight412.12 g/mol
Exact Mass409.95
IUPAC Name(4-bromo-2-propan-2-ylphenyl) 3-bromo-4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(Br)cc2C(C)C)cc1Br
InChIInChI=1S/C17H16Br2O2/c1-10(2)14-9-13(18)6-7-16(14)21-17(20)12-5-4-11(3)15(19)8-12/h4-10H,1-3H3
InChIKeyKRQJIOOWDZDMTJ-UHFFFAOYSA-N
XLogP5.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.12
LogP ≤ 55.86
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-butoxybenzoate
CID 17188174
(4-bromo-2-propan-2-ylphenyl) 4-(2-methylpropoxy)benzoate
CID 17188163
(4-bromo-2-propan-2-ylphenyl) 2-bromobenzoate
CID 17188126
3-bromo-4-(4-bromo-2-propan-2-ylphenoxy)benzamide
CID 82786342
(4-bromo-2-propan-2-ylphenyl) 2-(2,5-dimethylphenoxy)acetate
CID 17188151
(4-bromo-2-chlorophenyl) 4-methylbenzoate
CID 833480
(4-bromo-2-ethoxycarbonylphenyl) 3-bromo-4-(2-methylpropoxy)benzoate
CID 23012798
(4-bromo-2-propan-2-ylphenyl) 2-(2,6-dimethylphenoxy)acetate
CID 17188123
(4-bromo-2,6-dimethylphenyl) 3-bromo-4-propan-2-yloxybenzoate
CID 23012970
(4-bromo-2-methoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate
CID 17339930
(3-methylphenyl) 3-bromo-4-methylbenzoate
CID 23011064
(4-bromo-2,6-dimethylphenyl) 3-bromo-4-ethoxybenzoate
CID 23013394

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-propan-2-ylphenyl) 3-bromo-4-methylbenzoate?
The IUPAC name of (4-bromo-2-propan-2-ylphenyl) 3-bromo-4-methylbenzoate (CID 17188150) is (4-bromo-2-propan-2-ylphenyl) 3-bromo-4-methylbenzoate.
What is the SMILES notation for (4-bromo-2-propan-2-ylphenyl) 3-bromo-4-methylbenzoate?
The canonical SMILES for (4-bromo-2-propan-2-ylphenyl) 3-bromo-4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(Br)cc2C(C)C)cc1Br.
What is the InChIKey of (4-bromo-2-propan-2-ylphenyl) 3-bromo-4-methylbenzoate?
The InChIKey is KRQJIOOWDZDMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2O2/c1-10(2)14-9-13(18)6-7-16(14)21-17(20)12-5-4-11(3)15(19)8-12/h4-10H,1-3H3.
What are the key properties of (4-bromo-2-propan-2-ylphenyl) 3-bromo-4-methylbenzoate?
(4-bromo-2-propan-2-ylphenyl) 3-bromo-4-methylbenzoate has a molecular weight of 412.12 g/mol, XLogP of 5.86, 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) 3-bromo-4-methylbenzoate is sourced from PubChem (CID 17188150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).