(2-acetylphenyl) 3-bromo-4-butoxybenzoate

C19H19BrO4 — CID 23012217

IUPAC(2-acetylphenyl) 3-bromo-4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccccc2C(C)=O)cc1Br
InChIInChI=1S/C19H19BrO4/c1-3-4-11-23-18-10-9-14(12-16(18)20)19(22)24-17-8-6-5-7-15(17)13(2)21/h5-10,12H,3-4,11H2,1-2H3
InChIKeyMSZNTEIPIUCKCH-UHFFFAOYSA-N
MW391.26 g/mol
LogP5.05
Rot. Bonds7

About (2-acetylphenyl) 3-bromo-4-butoxybenzoate

(2-acetylphenyl) 3-bromo-4-butoxybenzoate (PubChem CID 23012217) has the molecular formula C19H19BrO4 and a molecular weight of 391.26 g/mol. Its IUPAC name is (2-acetylphenyl) 3-bromo-4-butoxybenzoate.

Molecular Properties

Compound Name(2-acetylphenyl) 3-bromo-4-butoxybenzoate
PubChem CID23012217
Molecular FormulaC19H19BrO4
Molecular Weight391.26 g/mol
Exact Mass390.05
IUPAC Name(2-acetylphenyl) 3-bromo-4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccccc2C(C)=O)cc1Br
InChIInChI=1S/C19H19BrO4/c1-3-4-11-23-18-10-9-14(12-16(18)20)19(22)24-17-8-6-5-7-15(17)13(2)21/h5-10,12H,3-4,11H2,1-2H3
InChIKeyMSZNTEIPIUCKCH-UHFFFAOYSA-N
XLogP5.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.26
LogP ≤ 55.05
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-butoxybenzoate
CID 43910944
(4-bromo-2,6-dimethylphenyl) 3-bromo-4-butoxybenzoate
CID 23012204
(2,4-dimethylphenyl) 3-bromo-4-butoxybenzoate
CID 23012184
[2-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17200288
(4-bromo-2-propan-2-ylphenyl) 3-bromo-4-butoxybenzoate
CID 17188174
(4-methylphenyl) 3-bromo-4-butoxybenzoate
CID 23012177
(4-methoxycarbonylphenyl) 3-bromo-4-butoxybenzoate
CID 23012214
(2-acetylphenyl) 3-bromobenzoate
CID 50850159
(4-propan-2-yloxycarbonylphenyl) 3-bromo-4-butoxybenzoate
CID 17160900
(4-benzoylphenyl) 3-bromo-4-propoxybenzoate
CID 43910954
(4-phenylphenyl) 3-bromo-4-propoxybenzoate
CID 23012635
(2-bromo-4-phenylphenyl) 3-bromo-4-propoxybenzoate
CID 23012636

Frequently Asked Questions

What is the IUPAC name of (2-acetylphenyl) 3-bromo-4-butoxybenzoate?
The IUPAC name of (2-acetylphenyl) 3-bromo-4-butoxybenzoate (CID 23012217) is (2-acetylphenyl) 3-bromo-4-butoxybenzoate.
What is the SMILES notation for (2-acetylphenyl) 3-bromo-4-butoxybenzoate?
The canonical SMILES for (2-acetylphenyl) 3-bromo-4-butoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccccc2C(C)=O)cc1Br.
What is the InChIKey of (2-acetylphenyl) 3-bromo-4-butoxybenzoate?
The InChIKey is MSZNTEIPIUCKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrO4/c1-3-4-11-23-18-10-9-14(12-16(18)20)19(22)24-17-8-6-5-7-15(17)13(2)21/h5-10,12H,3-4,11H2,1-2H3.
What are the key properties of (2-acetylphenyl) 3-bromo-4-butoxybenzoate?
(2-acetylphenyl) 3-bromo-4-butoxybenzoate has a molecular weight of 391.26 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetylphenyl) 3-bromo-4-butoxybenzoate is sourced from PubChem (CID 23012217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).