[2-(2-bromophenyl)-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate

C22H16BrFO4 — CID 23768164

IUPAC[2-(2-bromophenyl)-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate
SMILESO=C(COC(=O)c1ccccc1OCc1ccc(F)cc1)c1ccccc1Br
InChIInChI=1S/C22H16BrFO4/c23-19-7-3-1-5-17(19)20(25)14-28-22(26)18-6-2-4-8-21(18)27-13-15-9-11-16(24)12-10-15/h1-12H,13-14H2
InChIKeyASHBITWHMRQKLQ-UHFFFAOYSA-N
MW443.27 g/mol
LogP5.21
Rot. Bonds7

About [2-(2-bromophenyl)-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate

[2-(2-bromophenyl)-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate (PubChem CID 23768164) has the molecular formula C22H16BrFO4 and a molecular weight of 443.27 g/mol. Its IUPAC name is [2-(2-bromophenyl)-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate.

Molecular Properties

Compound Name[2-(2-bromophenyl)-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate
PubChem CID23768164
Molecular FormulaC22H16BrFO4
Molecular Weight443.27 g/mol
Exact Mass442.02
IUPAC Name[2-(2-bromophenyl)-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate
SMILESO=C(COC(=O)c1ccccc1OCc1ccc(F)cc1)c1ccccc1Br
InChIInChI=1S/C22H16BrFO4/c23-19-7-3-1-5-17(19)20(25)14-28-22(26)18-6-2-4-8-21(18)27-13-15-9-11-16(24)12-10-15/h1-12H,13-14H2
InChIKeyASHBITWHMRQKLQ-UHFFFAOYSA-N
XLogP5.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.27
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-[(4-fluorophenyl)methoxy]benzoate
CID 7439931
phenacyl 2-phenylmethoxybenzoate
CID 2565163
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-[(4-fluorophenyl)methoxy]benzoate
CID 42967136
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate
CID 2116978
[2-(4-fluorophenyl)-2-oxoethyl] 2-[(2-chlorophenyl)methoxy]benzoate
CID 23904435
phenacyl 2-[(3-bromophenyl)methoxy]benzoate
CID 18274703
2-(2-bromophenoxy)-1-(2-bromophenyl)ethanone
CID 60623805
1,3,4-thiadiazol-2-ylmethyl 2-[(4-fluorophenyl)methoxy]benzoate
CID 146148643
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-[(4-fluorophenyl)methoxy]benzoate
CID 7439920
[2-(4-methoxyphenyl)-2-oxoethyl] 2-phenylmethoxybenzoate
CID 2358793
ethyl 2-[(4-methylphenyl)methoxy]benzoate
CID 82186194
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromophenyl)-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate?
The IUPAC name of [2-(2-bromophenyl)-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate (CID 23768164) is [2-(2-bromophenyl)-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate.
What is the SMILES notation for [2-(2-bromophenyl)-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate?
The canonical SMILES for [2-(2-bromophenyl)-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate is O=C(COC(=O)c1ccccc1OCc1ccc(F)cc1)c1ccccc1Br.
What is the InChIKey of [2-(2-bromophenyl)-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate?
The InChIKey is ASHBITWHMRQKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrFO4/c23-19-7-3-1-5-17(19)20(25)14-28-22(26)18-6-2-4-8-21(18)27-13-15-9-11-16(24)12-10-15/h1-12H,13-14H2.
What are the key properties of [2-(2-bromophenyl)-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate?
[2-(2-bromophenyl)-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate has a molecular weight of 443.27 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromophenyl)-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate is sourced from PubChem (CID 23768164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).