3-(2-bromo-4-methoxyphenoxy)-2-phenylpropanoic acid

C16H15BrO4 — CID 104708587

IUPAC3-(2-bromo-4-methoxyphenoxy)-2-phenylpropanoic acid
SMILESCOc1ccc(OCC(C(=O)O)c2ccccc2)c(Br)c1
InChIInChI=1S/C16H15BrO4/c1-20-12-7-8-15(14(17)9-12)21-10-13(16(18)19)11-5-3-2-4-6-11/h2-9,13H,10H2,1H3,(H,18,19)
InChIKeyXTRNMNGSUYZHKR-UHFFFAOYSA-N
MW351.20 g/mol
LogP3.70
Rot. Bonds6

About 3-(2-bromo-4-methoxyphenoxy)-2-phenylpropanoic acid

3-(2-bromo-4-methoxyphenoxy)-2-phenylpropanoic acid (PubChem CID 104708587) has the molecular formula C16H15BrO4 and a molecular weight of 351.20 g/mol. Its IUPAC name is 3-(2-bromo-4-methoxyphenoxy)-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(2-bromo-4-methoxyphenoxy)-2-phenylpropanoic acid
PubChem CID104708587
Molecular FormulaC16H15BrO4
Molecular Weight351.20 g/mol
Exact Mass350.02
IUPAC Name3-(2-bromo-4-methoxyphenoxy)-2-phenylpropanoic acid
SMILESCOc1ccc(OCC(C(=O)O)c2ccccc2)c(Br)c1
InChIInChI=1S/C16H15BrO4/c1-20-12-7-8-15(14(17)9-12)21-10-13(16(18)19)11-5-3-2-4-6-11/h2-9,13H,10H2,1H3,(H,18,19)
InChIKeyXTRNMNGSUYZHKR-UHFFFAOYSA-N
XLogP3.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-hydroxyphenoxy)-2-(3-methoxyphenyl)propanoic acid
CID 117243386
2-(3-methoxyphenyl)-3-phenoxypropanoic acid
CID 117243370
2-amino-3-(2-bromo-4-methoxyphenoxy)propanamide
CID 104706367
3-(4-chlorophenoxy)-2-(3-methoxyphenyl)propanoic acid
CID 117243488
3-(3-methoxyphenoxy)-2-(4-methylphenyl)propanoic acid
CID 117245230
1-(2-bromo-4-methoxyphenyl)-2-phenylbutan-1-one
CID 60787106
3-(2-bromo-4-methoxyphenoxy)-2-methylpropan-1-ol
CID 104705248
3-(2-hydroxy-4-methoxyphenyl)-2-phenylpropanoic acid
CID 22680594
2-(3-chlorophenyl)-3-(2-methoxyphenoxy)propanoic acid
CID 117243365
2-(3-chlorophenyl)-3-(3-methoxyphenoxy)propanoic acid
CID 117243423
1,5-bis(2-methoxyphenoxy)-2,4-bis(4-methoxyphenyl)pentan-3-one
CID 150588939
1-(2-chloro-5-methoxyphenyl)-2-phenylbutan-1-one
CID 146009638

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-methoxyphenoxy)-2-phenylpropanoic acid?
The IUPAC name of 3-(2-bromo-4-methoxyphenoxy)-2-phenylpropanoic acid (CID 104708587) is 3-(2-bromo-4-methoxyphenoxy)-2-phenylpropanoic acid.
What is the SMILES notation for 3-(2-bromo-4-methoxyphenoxy)-2-phenylpropanoic acid?
The canonical SMILES for 3-(2-bromo-4-methoxyphenoxy)-2-phenylpropanoic acid is COc1ccc(OCC(C(=O)O)c2ccccc2)c(Br)c1.
What is the InChIKey of 3-(2-bromo-4-methoxyphenoxy)-2-phenylpropanoic acid?
The InChIKey is XTRNMNGSUYZHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO4/c1-20-12-7-8-15(14(17)9-12)21-10-13(16(18)19)11-5-3-2-4-6-11/h2-9,13H,10H2,1H3,(H,18,19).
What are the key properties of 3-(2-bromo-4-methoxyphenoxy)-2-phenylpropanoic acid?
3-(2-bromo-4-methoxyphenoxy)-2-phenylpropanoic acid has a molecular weight of 351.20 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-methoxyphenoxy)-2-phenylpropanoic acid is sourced from PubChem (CID 104708587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).