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

C19H21BrO3 — CID 23012184

IUPAC(2,4-dimethylphenyl) 3-bromo-4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C)cc2C)cc1Br
InChIInChI=1S/C19H21BrO3/c1-4-5-10-22-18-9-7-15(12-16(18)20)19(21)23-17-8-6-13(2)11-14(17)3/h6-9,11-12H,4-5,10H2,1-3H3
InChIKeyBXJDKOWQTPHWIA-UHFFFAOYSA-N
MW377.28 g/mol
LogP5.46
Rot. Bonds6

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

(2,4-dimethylphenyl) 3-bromo-4-butoxybenzoate (PubChem CID 23012184) has the molecular formula C19H21BrO3 and a molecular weight of 377.28 g/mol. Its IUPAC name is (2,4-dimethylphenyl) 3-bromo-4-butoxybenzoate.

Molecular Properties

Compound Name(2,4-dimethylphenyl) 3-bromo-4-butoxybenzoate
PubChem CID23012184
Molecular FormulaC19H21BrO3
Molecular Weight377.28 g/mol
Exact Mass376.07
IUPAC Name(2,4-dimethylphenyl) 3-bromo-4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C)cc2C)cc1Br
InChIInChI=1S/C19H21BrO3/c1-4-5-10-22-18-9-7-15(12-16(18)20)19(21)23-17-8-6-13(2)11-14(17)3/h6-9,11-12H,4-5,10H2,1-3H3
InChIKeyBXJDKOWQTPHWIA-UHFFFAOYSA-N
XLogP5.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.28
LogP ≤ 55.46
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-methylphenyl) 3-bromo-4-butoxybenzoate
CID 23012177
(4-bromo-2,6-dimethylphenyl) 3-bromo-4-butoxybenzoate
CID 23012204
(2,5-dimethylphenyl) 3-bromo-4-(2-methoxyethoxy)benzoate
CID 23013073
(2-bromo-4-methylphenyl) 4-hexoxybenzoate
CID 23011402
(4-methoxycarbonylphenyl) 3-bromo-4-butoxybenzoate
CID 23012214
(2-acetylphenyl) 3-bromo-4-butoxybenzoate
CID 23012217
(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
4-(3-bromo-4-propoxybenzoyl)oxybenzoic acid
CID 54854236

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl) 3-bromo-4-butoxybenzoate?
The IUPAC name of (2,4-dimethylphenyl) 3-bromo-4-butoxybenzoate (CID 23012184) is (2,4-dimethylphenyl) 3-bromo-4-butoxybenzoate.
What is the SMILES notation for (2,4-dimethylphenyl) 3-bromo-4-butoxybenzoate?
The canonical SMILES for (2,4-dimethylphenyl) 3-bromo-4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc(C)cc2C)cc1Br.
What is the InChIKey of (2,4-dimethylphenyl) 3-bromo-4-butoxybenzoate?
The InChIKey is BXJDKOWQTPHWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrO3/c1-4-5-10-22-18-9-7-15(12-16(18)20)19(21)23-17-8-6-13(2)11-14(17)3/h6-9,11-12H,4-5,10H2,1-3H3.
What are the key properties of (2,4-dimethylphenyl) 3-bromo-4-butoxybenzoate?
(2,4-dimethylphenyl) 3-bromo-4-butoxybenzoate has a molecular weight of 377.28 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl) 3-bromo-4-butoxybenzoate is sourced from PubChem (CID 23012184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).