methyl 3-[4-(4-bromophenoxy)phenyl]-3-oxopropanoate

C16H13BrO4 — CID 166949210

IUPACmethyl 3-[4-(4-bromophenoxy)phenyl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1ccc(Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H13BrO4/c1-20-16(19)10-15(18)11-2-6-13(7-3-11)21-14-8-4-12(17)5-9-14/h2-9H,10H2,1H3
InChIKeyCVGMNQAGTTXSRG-UHFFFAOYSA-N
MW349.18 g/mol
LogP3.99
Rot. Bonds5

About methyl 3-[4-(4-bromophenoxy)phenyl]-3-oxopropanoate

methyl 3-[4-(4-bromophenoxy)phenyl]-3-oxopropanoate (PubChem CID 166949210) has the molecular formula C16H13BrO4 and a molecular weight of 349.18 g/mol. Its IUPAC name is methyl 3-[4-(4-bromophenoxy)phenyl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-bromophenoxy)phenyl]-3-oxopropanoate
PubChem CID166949210
Molecular FormulaC16H13BrO4
Molecular Weight349.18 g/mol
Exact Mass348.00
IUPAC Namemethyl 3-[4-(4-bromophenoxy)phenyl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1ccc(Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H13BrO4/c1-20-16(19)10-15(18)11-2-6-13(7-3-11)21-14-8-4-12(17)5-9-14/h2-9H,10H2,1H3
InChIKeyCVGMNQAGTTXSRG-UHFFFAOYSA-N
XLogP3.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[4-(4-chlorophenoxy)phenyl]-3-oxopropanoate
CID 166949308
2-bromo-1-[4-(4-bromophenoxy)phenyl]ethanone
CID 59341202
CID 59759171
CID 59759171
[4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate
CID 20644319
methyl 3-(4-tert-butylphenyl)-3-oxopropanoate
CID 2757311
2-(4-bromophenyl)-1-(4-phenoxyphenyl)ethanone
CID 14256935
1-(4-bromophenyl)-3-methylbut-3-en-1-one
CID 79177133
1-bromo-4-(4-bromophenoxy)benzene
CID 16305
(4-bromophenyl)-(4-phenoxyphenyl)methanone
CID 139928353
2-(3,5-dibromophenyl)-1-[4-[4-[2-(3,5-dibromophenyl)acetyl]phenoxy]phenyl]ethanone
CID 68953241
(4-bromophenyl)-(4-methoxyphenyl)methanone
CID 794333
1-(4-bromophenyl)-3-(4-fluorophenyl)propane-1,3-dione
CID 131954889

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-bromophenoxy)phenyl]-3-oxopropanoate?
The IUPAC name of methyl 3-[4-(4-bromophenoxy)phenyl]-3-oxopropanoate (CID 166949210) is methyl 3-[4-(4-bromophenoxy)phenyl]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[4-(4-bromophenoxy)phenyl]-3-oxopropanoate?
The canonical SMILES for methyl 3-[4-(4-bromophenoxy)phenyl]-3-oxopropanoate is COC(=O)CC(=O)c1ccc(Oc2ccc(Br)cc2)cc1.
What is the InChIKey of methyl 3-[4-(4-bromophenoxy)phenyl]-3-oxopropanoate?
The InChIKey is CVGMNQAGTTXSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO4/c1-20-16(19)10-15(18)11-2-6-13(7-3-11)21-14-8-4-12(17)5-9-14/h2-9H,10H2,1H3.
What are the key properties of methyl 3-[4-(4-bromophenoxy)phenyl]-3-oxopropanoate?
methyl 3-[4-(4-bromophenoxy)phenyl]-3-oxopropanoate has a molecular weight of 349.18 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-bromophenoxy)phenyl]-3-oxopropanoate is sourced from PubChem (CID 166949210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).