(4-benzoylphenyl) 3-bromo-4-propoxybenzoate

C23H19BrO4 — CID 43910954

IUPAC(4-benzoylphenyl) 3-bromo-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(C(=O)c3ccccc3)cc2)cc1Br
InChIInChI=1S/C23H19BrO4/c1-2-14-27-21-13-10-18(15-20(21)24)23(26)28-19-11-8-17(9-12-19)22(25)16-6-4-3-5-7-16/h3-13,15H,2,14H2,1H3
InChIKeyWQDKJJMMHLFVTO-UHFFFAOYSA-N
MW439.31 g/mol
LogP5.69
Rot. Bonds7

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

(4-benzoylphenyl) 3-bromo-4-propoxybenzoate (PubChem CID 43910954) has the molecular formula C23H19BrO4 and a molecular weight of 439.31 g/mol. Its IUPAC name is (4-benzoylphenyl) 3-bromo-4-propoxybenzoate.

Molecular Properties

Compound Name(4-benzoylphenyl) 3-bromo-4-propoxybenzoate
PubChem CID43910954
Molecular FormulaC23H19BrO4
Molecular Weight439.31 g/mol
Exact Mass438.05
IUPAC Name(4-benzoylphenyl) 3-bromo-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(C(=O)c3ccccc3)cc2)cc1Br
InChIInChI=1S/C23H19BrO4/c1-2-14-27-21-13-10-18(15-20(21)24)23(26)28-19-11-8-17(9-12-19)22(25)16-6-4-3-5-7-16/h3-13,15H,2,14H2,1H3
InChIKeyWQDKJJMMHLFVTO-UHFFFAOYSA-N
XLogP5.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.31
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-benzoylphenyl) 3-bromo-4-butoxybenzoate
CID 43910944
(4-phenylphenyl) 3-bromo-4-propoxybenzoate
CID 23012635
4-(3-bromo-4-propoxybenzoyl)oxybenzoic acid
CID 54854236
(4-methylphenyl) 3-bromo-4-butoxybenzoate
CID 23012177
(2-bromo-4-phenylphenyl) 3-bromo-4-propoxybenzoate
CID 23012636
[3-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17162308
(4-methoxycarbonylphenyl) 3-bromo-4-butoxybenzoate
CID 23012214
[4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17149639
4-[3-bromo-4-(2-phenylethoxy)benzoyl]oxybenzoic acid
CID 54854543
[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-benzoylphenyl) 3-bromo-4-propoxybenzoate?
The IUPAC name of (4-benzoylphenyl) 3-bromo-4-propoxybenzoate (CID 43910954) is (4-benzoylphenyl) 3-bromo-4-propoxybenzoate.
What is the SMILES notation for (4-benzoylphenyl) 3-bromo-4-propoxybenzoate?
The canonical SMILES for (4-benzoylphenyl) 3-bromo-4-propoxybenzoate is CCCOc1ccc(C(=O)Oc2ccc(C(=O)c3ccccc3)cc2)cc1Br.
What is the InChIKey of (4-benzoylphenyl) 3-bromo-4-propoxybenzoate?
The InChIKey is WQDKJJMMHLFVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrO4/c1-2-14-27-21-13-10-18(15-20(21)24)23(26)28-19-11-8-17(9-12-19)22(25)16-6-4-3-5-7-16/h3-13,15H,2,14H2,1H3.
What are the key properties of (4-benzoylphenyl) 3-bromo-4-propoxybenzoate?
(4-benzoylphenyl) 3-bromo-4-propoxybenzoate has a molecular weight of 439.31 g/mol, XLogP of 5.69, 7 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-propoxybenzoate is sourced from PubChem (CID 43910954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).