(4-benzoylphenyl) 3-bromo-4-butoxybenzoate

C24H21BrO4 — CID 43910944

IUPAC(4-benzoylphenyl) 3-bromo-4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C(=O)c3ccccc3)cc2)cc1Br
InChIInChI=1S/C24H21BrO4/c1-2-3-15-28-22-14-11-19(16-21(22)25)24(27)29-20-12-9-18(10-13-20)23(26)17-7-5-4-6-8-17/h4-14,16H,2-3,15H2,1H3
InChIKeyAIMLNWGBLCJYSI-UHFFFAOYSA-N
MW453.33 g/mol
LogP6.08
Rot. Bonds8

About (4-benzoylphenyl) 3-bromo-4-butoxybenzoate

(4-benzoylphenyl) 3-bromo-4-butoxybenzoate (PubChem CID 43910944) has the molecular formula C24H21BrO4 and a molecular weight of 453.33 g/mol. Its IUPAC name is (4-benzoylphenyl) 3-bromo-4-butoxybenzoate.

Molecular Properties

Compound Name(4-benzoylphenyl) 3-bromo-4-butoxybenzoate
PubChem CID43910944
Molecular FormulaC24H21BrO4
Molecular Weight453.33 g/mol
Exact Mass452.06
IUPAC Name(4-benzoylphenyl) 3-bromo-4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(C(=O)c3ccccc3)cc2)cc1Br
InChIInChI=1S/C24H21BrO4/c1-2-3-15-28-22-14-11-19(16-21(22)25)24(27)29-20-12-9-18(10-13-20)23(26)17-7-5-4-6-8-17/h4-14,16H,2-3,15H2,1H3
InChIKeyAIMLNWGBLCJYSI-UHFFFAOYSA-N
XLogP6.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.33
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-benzoylphenyl) 3-bromo-4-propoxybenzoate
CID 43910954
(4-methylphenyl) 3-bromo-4-butoxybenzoate
CID 23012177
(4-phenylphenyl) 3-bromo-4-propoxybenzoate
CID 23012635
(4-methoxycarbonylphenyl) 3-bromo-4-butoxybenzoate
CID 23012214
4-(3-bromo-4-propoxybenzoyl)oxybenzoic acid
CID 54854236
[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
(2-acetylphenyl) 3-bromo-4-butoxybenzoate
CID 23012217
4-[3-bromo-4-(2-phenylethoxy)benzoyl]oxybenzoic acid
CID 54854543
(4-bromo-2,6-dimethylphenyl) 3-bromo-4-butoxybenzoate
CID 23012204
(2,4-dimethylphenyl) 3-bromo-4-butoxybenzoate
CID 23012184

Frequently Asked Questions

What is the IUPAC name of (4-benzoylphenyl) 3-bromo-4-butoxybenzoate?
The IUPAC name of (4-benzoylphenyl) 3-bromo-4-butoxybenzoate (CID 43910944) is (4-benzoylphenyl) 3-bromo-4-butoxybenzoate.
What is the SMILES notation for (4-benzoylphenyl) 3-bromo-4-butoxybenzoate?
The canonical SMILES for (4-benzoylphenyl) 3-bromo-4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc(C(=O)c3ccccc3)cc2)cc1Br.
What is the InChIKey of (4-benzoylphenyl) 3-bromo-4-butoxybenzoate?
The InChIKey is AIMLNWGBLCJYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrO4/c1-2-3-15-28-22-14-11-19(16-21(22)25)24(27)29-20-12-9-18(10-13-20)23(26)17-7-5-4-6-8-17/h4-14,16H,2-3,15H2,1H3.
What are the key properties of (4-benzoylphenyl) 3-bromo-4-butoxybenzoate?
(4-benzoylphenyl) 3-bromo-4-butoxybenzoate has a molecular weight of 453.33 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylphenyl) 3-bromo-4-butoxybenzoate is sourced from PubChem (CID 43910944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).