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

C19H20Br2O3 — CID 23012204

IUPAC(4-bromo-2,6-dimethylphenyl) 3-bromo-4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2c(C)cc(Br)cc2C)cc1Br
InChIInChI=1S/C19H20Br2O3/c1-4-5-8-23-17-7-6-14(11-16(17)21)19(22)24-18-12(2)9-15(20)10-13(18)3/h6-7,9-11H,4-5,8H2,1-3H3
InChIKeySNQQIJZDJFVNHY-UHFFFAOYSA-N
MW456.17 g/mol
LogP6.23
Rot. Bonds6

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

(4-bromo-2,6-dimethylphenyl) 3-bromo-4-butoxybenzoate (PubChem CID 23012204) has the molecular formula C19H20Br2O3 and a molecular weight of 456.17 g/mol. Its IUPAC name is (4-bromo-2,6-dimethylphenyl) 3-bromo-4-butoxybenzoate.

Molecular Properties

Compound Name(4-bromo-2,6-dimethylphenyl) 3-bromo-4-butoxybenzoate
PubChem CID23012204
Molecular FormulaC19H20Br2O3
Molecular Weight456.17 g/mol
Exact Mass453.98
IUPAC Name(4-bromo-2,6-dimethylphenyl) 3-bromo-4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2c(C)cc(Br)cc2C)cc1Br
InChIInChI=1S/C19H20Br2O3/c1-4-5-8-23-17-7-6-14(11-16(17)21)19(22)24-18-12(2)9-15(20)10-13(18)3/h6-7,9-11H,4-5,8H2,1-3H3
InChIKeySNQQIJZDJFVNHY-UHFFFAOYSA-N
XLogP6.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.17
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2,6-dimethylphenyl) 3-bromo-4-ethoxybenzoate
CID 23013394
(2,4-dimethylphenyl) 3-bromo-4-butoxybenzoate
CID 23012184
(4-methylphenyl) 3-bromo-4-butoxybenzoate
CID 23012177
(4-methoxycarbonylphenyl) 3-bromo-4-butoxybenzoate
CID 23012214
(2-acetylphenyl) 3-bromo-4-butoxybenzoate
CID 23012217
(4-bromo-2,6-dimethylphenyl) 3-bromo-4-propan-2-yloxybenzoate
CID 23012970
(2-formyl-6-methoxyphenyl) 3-bromo-4-butoxybenzoate
CID 23012226
(4-bromo-2-propan-2-ylphenyl) 3-bromo-4-butoxybenzoate
CID 17188174
(4-benzoylphenyl) 3-bromo-4-butoxybenzoate
CID 43910944
[4-(4-octoxyphenyl)phenyl] 3-bromo-4-pentoxybenzoate
CID 19846838
(4-propan-2-yloxycarbonylphenyl) 3-bromo-4-butoxybenzoate
CID 17160900
[4-(2-methylbutan-2-yl)phenyl] 3-bromo-4-butoxybenzoate
CID 23012232

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,6-dimethylphenyl) 3-bromo-4-butoxybenzoate?
The IUPAC name of (4-bromo-2,6-dimethylphenyl) 3-bromo-4-butoxybenzoate (CID 23012204) is (4-bromo-2,6-dimethylphenyl) 3-bromo-4-butoxybenzoate.
What is the SMILES notation for (4-bromo-2,6-dimethylphenyl) 3-bromo-4-butoxybenzoate?
The canonical SMILES for (4-bromo-2,6-dimethylphenyl) 3-bromo-4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2c(C)cc(Br)cc2C)cc1Br.
What is the InChIKey of (4-bromo-2,6-dimethylphenyl) 3-bromo-4-butoxybenzoate?
The InChIKey is SNQQIJZDJFVNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Br2O3/c1-4-5-8-23-17-7-6-14(11-16(17)21)19(22)24-18-12(2)9-15(20)10-13(18)3/h6-7,9-11H,4-5,8H2,1-3H3.
What are the key properties of (4-bromo-2,6-dimethylphenyl) 3-bromo-4-butoxybenzoate?
(4-bromo-2,6-dimethylphenyl) 3-bromo-4-butoxybenzoate has a molecular weight of 456.17 g/mol, XLogP of 6.23, 6 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-butoxybenzoate is sourced from PubChem (CID 23012204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).