phenacyl 2-(3-bromo-4-methoxyphenyl)acetate

C17H15BrO4 — CID 19132535

IUPACphenacyl 2-(3-bromo-4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)c2ccccc2)cc1Br
InChIInChI=1S/C17H15BrO4/c1-21-16-8-7-12(9-14(16)18)10-17(20)22-11-15(19)13-5-3-2-4-6-13/h2-9H,10-11H2,1H3
InChIKeyKVFKBGYOEGUENS-UHFFFAOYSA-N
MW363.21 g/mol
LogP3.43
Rot. Bonds6

About phenacyl 2-(3-bromo-4-methoxyphenyl)acetate

phenacyl 2-(3-bromo-4-methoxyphenyl)acetate (PubChem CID 19132535) has the molecular formula C17H15BrO4 and a molecular weight of 363.21 g/mol. Its IUPAC name is phenacyl 2-(3-bromo-4-methoxyphenyl)acetate.

Molecular Properties

Compound Namephenacyl 2-(3-bromo-4-methoxyphenyl)acetate
PubChem CID19132535
Molecular FormulaC17H15BrO4
Molecular Weight363.21 g/mol
Exact Mass362.02
IUPAC Namephenacyl 2-(3-bromo-4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)OCC(=O)c2ccccc2)cc1Br
InChIInChI=1S/C17H15BrO4/c1-21-16-8-7-12(9-14(16)18)10-17(20)22-11-15(19)13-5-3-2-4-6-13/h2-9H,10-11H2,1H3
InChIKeyKVFKBGYOEGUENS-UHFFFAOYSA-N
XLogP3.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-benzamidophenyl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 30688450
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7627706
2-(3-bromo-4-methoxyphenyl)-1-pyridin-4-ylethanone
CID 54971414
2-(3-bromo-4-methoxyphenyl)-1-(4-iodophenyl)ethanone
CID 114964703
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(3,4-dimethylphenyl)acetate
CID 7904837
1-(3-bromo-4-methoxyphenyl)-2-phenylethanone
CID 43339868
N-[(3-bromo-4-methoxyphenyl)methyl]benzamide
CID 72547442
3-amino-1-(3-bromo-4-methoxyphenyl)-4-phenylbutan-2-one
CID 116552604
[2-(3-bromo-4-methoxyphenyl)-2-oxoethyl] 4-ethylbenzoate
CID 16525161
1-(4-amino-3-bromophenyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116582135
2-(3-bromo-4-methoxyphenyl)-1-[3-(dimethylamino)phenyl]ethanone
CID 105083774
1-(4-bromo-3,5-dimethylphenyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 114329738

Frequently Asked Questions

What is the IUPAC name of phenacyl 2-(3-bromo-4-methoxyphenyl)acetate?
The IUPAC name of phenacyl 2-(3-bromo-4-methoxyphenyl)acetate (CID 19132535) is phenacyl 2-(3-bromo-4-methoxyphenyl)acetate.
What is the SMILES notation for phenacyl 2-(3-bromo-4-methoxyphenyl)acetate?
The canonical SMILES for phenacyl 2-(3-bromo-4-methoxyphenyl)acetate is COc1ccc(CC(=O)OCC(=O)c2ccccc2)cc1Br.
What is the InChIKey of phenacyl 2-(3-bromo-4-methoxyphenyl)acetate?
The InChIKey is KVFKBGYOEGUENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO4/c1-21-16-8-7-12(9-14(16)18)10-17(20)22-11-15(19)13-5-3-2-4-6-13/h2-9H,10-11H2,1H3.
What are the key properties of phenacyl 2-(3-bromo-4-methoxyphenyl)acetate?
phenacyl 2-(3-bromo-4-methoxyphenyl)acetate has a molecular weight of 363.21 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-(3-bromo-4-methoxyphenyl)acetate is sourced from PubChem (CID 19132535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).