phenacyl 2-[(3-bromophenyl)methoxy]benzoate

C22H17BrO4 — CID 18274703

IUPACphenacyl 2-[(3-bromophenyl)methoxy]benzoate
SMILESO=C(COC(=O)c1ccccc1OCc1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C22H17BrO4/c23-18-10-6-7-16(13-18)14-26-21-12-5-4-11-19(21)22(25)27-15-20(24)17-8-2-1-3-9-17/h1-13H,14-15H2
InChIKeyDINSUBTYANJNOH-UHFFFAOYSA-N
MW425.28 g/mol
LogP5.07
Rot. Bonds7

About phenacyl 2-[(3-bromophenyl)methoxy]benzoate

phenacyl 2-[(3-bromophenyl)methoxy]benzoate (PubChem CID 18274703) has the molecular formula C22H17BrO4 and a molecular weight of 425.28 g/mol. Its IUPAC name is phenacyl 2-[(3-bromophenyl)methoxy]benzoate.

Molecular Properties

Compound Namephenacyl 2-[(3-bromophenyl)methoxy]benzoate
PubChem CID18274703
Molecular FormulaC22H17BrO4
Molecular Weight425.28 g/mol
Exact Mass424.03
IUPAC Namephenacyl 2-[(3-bromophenyl)methoxy]benzoate
SMILESO=C(COC(=O)c1ccccc1OCc1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C22H17BrO4/c23-18-10-6-7-16(13-18)14-26-21-12-5-4-11-19(21)22(25)27-15-20(24)17-8-2-1-3-9-17/h1-13H,14-15H2
InChIKeyDINSUBTYANJNOH-UHFFFAOYSA-N
XLogP5.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.28
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

phenacyl 2-phenylmethoxybenzoate
CID 2565163
[2-(4-methoxyphenyl)-2-oxoethyl] 2-phenylmethoxybenzoate
CID 2358793
[2-(4-acetamidophenyl)-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 7771214
2-[(3-bromophenyl)methoxy]-N-methoxybenzamide
CID 33104537
[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-acetyloxybenzoate
CID 1009884
2-[2-[(3-bromophenyl)methoxy]phenyl]acetic acid
CID 80742211
2-[(3-bromophenyl)methoxy]-N'-hydroxybenzenecarboximidamide
CID 24709005
5-bromo-2-[(3-bromophenyl)methoxy]benzamide
CID 91683518
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 16556425
2-[(3-bromophenyl)methoxy]-1-(2-ethoxyphenyl)ethanone
CID 82808702
[2-(2-bromophenyl)-2-oxoethyl] 2-[(4-fluorophenyl)methoxy]benzoate
CID 23768164
2-[(3-bromophenyl)methoxy]-N-[3-(methylcarbamoyl)phenyl]benzamide
CID 43000565

Frequently Asked Questions

What is the IUPAC name of phenacyl 2-[(3-bromophenyl)methoxy]benzoate?
The IUPAC name of phenacyl 2-[(3-bromophenyl)methoxy]benzoate (CID 18274703) is phenacyl 2-[(3-bromophenyl)methoxy]benzoate.
What is the SMILES notation for phenacyl 2-[(3-bromophenyl)methoxy]benzoate?
The canonical SMILES for phenacyl 2-[(3-bromophenyl)methoxy]benzoate is O=C(COC(=O)c1ccccc1OCc1cccc(Br)c1)c1ccccc1.
What is the InChIKey of phenacyl 2-[(3-bromophenyl)methoxy]benzoate?
The InChIKey is DINSUBTYANJNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrO4/c23-18-10-6-7-16(13-18)14-26-21-12-5-4-11-19(21)22(25)27-15-20(24)17-8-2-1-3-9-17/h1-13H,14-15H2.
What are the key properties of phenacyl 2-[(3-bromophenyl)methoxy]benzoate?
phenacyl 2-[(3-bromophenyl)methoxy]benzoate has a molecular weight of 425.28 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-[(3-bromophenyl)methoxy]benzoate is sourced from PubChem (CID 18274703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).