(4-bromo-2,6-dimethylphenyl) 3-bromo-4-ethoxybenzoate

C17H16Br2O3 — CID 23013394

IUPAC(4-bromo-2,6-dimethylphenyl) 3-bromo-4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2c(C)cc(Br)cc2C)cc1Br
InChIInChI=1S/C17H16Br2O3/c1-4-21-15-6-5-12(9-14(15)19)17(20)22-16-10(2)7-13(18)8-11(16)3/h5-9H,4H2,1-3H3
InChIKeyTYNIBCBIRHJIMA-UHFFFAOYSA-N
MW428.12 g/mol
LogP5.45
Rot. Bonds4

About (4-bromo-2,6-dimethylphenyl) 3-bromo-4-ethoxybenzoate

(4-bromo-2,6-dimethylphenyl) 3-bromo-4-ethoxybenzoate (PubChem CID 23013394) has the molecular formula C17H16Br2O3 and a molecular weight of 428.12 g/mol. Its IUPAC name is (4-bromo-2,6-dimethylphenyl) 3-bromo-4-ethoxybenzoate.

Molecular Properties

Compound Name(4-bromo-2,6-dimethylphenyl) 3-bromo-4-ethoxybenzoate
PubChem CID23013394
Molecular FormulaC17H16Br2O3
Molecular Weight428.12 g/mol
Exact Mass425.95
IUPAC Name(4-bromo-2,6-dimethylphenyl) 3-bromo-4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2c(C)cc(Br)cc2C)cc1Br
InChIInChI=1S/C17H16Br2O3/c1-4-21-15-6-5-12(9-14(15)19)17(20)22-16-10(2)7-13(18)8-11(16)3/h5-9H,4H2,1-3H3
InChIKeyTYNIBCBIRHJIMA-UHFFFAOYSA-N
XLogP5.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.12
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2,6-dimethylphenyl) 3-bromo-4-butoxybenzoate
CID 23012204
(4-bromo-2,6-dimethylphenyl) 3-bromo-4-propan-2-yloxybenzoate
CID 23012970
3-bromo-4-(3-bromo-4-ethoxybenzoyl)oxybenzoic acid
CID 54854376
(2-ethoxy-4-formylphenyl) 3-bromo-4-ethoxybenzoate
CID 23013422
(4-bromo-2,6-dimethylphenyl) 3,4-dichlorobenzoate
CID 19181611
(2-phenylphenyl) 3-bromo-4-ethoxybenzoate
CID 23013390
quinolin-8-yl 3-bromo-4-ethoxybenzoate
CID 1104066
prop-2-enyl 3-bromo-4-ethoxybenzoate
CID 54793268
(2-acetamidophenyl) 3-bromo-4-ethoxybenzoate
CID 23013408
(3-bromo-4-ethoxyphenyl)-(3-fluoro-4-methylphenyl)methanone
CID 104656819
(2,4-dibromo-6-methylphenyl) 4-(2-methylpropoxy)benzoate
CID 23011591
(2-bromo-6-ethoxy-4-formylphenyl) 3-bromobenzoate
CID 4766839

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,6-dimethylphenyl) 3-bromo-4-ethoxybenzoate?
The IUPAC name of (4-bromo-2,6-dimethylphenyl) 3-bromo-4-ethoxybenzoate (CID 23013394) is (4-bromo-2,6-dimethylphenyl) 3-bromo-4-ethoxybenzoate.
What is the SMILES notation for (4-bromo-2,6-dimethylphenyl) 3-bromo-4-ethoxybenzoate?
The canonical SMILES for (4-bromo-2,6-dimethylphenyl) 3-bromo-4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2c(C)cc(Br)cc2C)cc1Br.
What is the InChIKey of (4-bromo-2,6-dimethylphenyl) 3-bromo-4-ethoxybenzoate?
The InChIKey is TYNIBCBIRHJIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2O3/c1-4-21-15-6-5-12(9-14(15)19)17(20)22-16-10(2)7-13(18)8-11(16)3/h5-9H,4H2,1-3H3.
What are the key properties of (4-bromo-2,6-dimethylphenyl) 3-bromo-4-ethoxybenzoate?
(4-bromo-2,6-dimethylphenyl) 3-bromo-4-ethoxybenzoate has a molecular weight of 428.12 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,6-dimethylphenyl) 3-bromo-4-ethoxybenzoate is sourced from PubChem (CID 23013394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).