3-(2-bromo-5-methoxyphenyl)-2-(3-fluorophenyl)propanoic acid

C16H14BrFO3 — CID 79431080

IUPAC3-(2-bromo-5-methoxyphenyl)-2-(3-fluorophenyl)propanoic acid
SMILESCOc1ccc(Br)c(CC(C(=O)O)c2cccc(F)c2)c1
InChIInChI=1S/C16H14BrFO3/c1-21-13-5-6-15(17)11(8-13)9-14(16(19)20)10-3-2-4-12(18)7-10/h2-8,14H,9H2,1H3,(H,19,20)
InChIKeyJCKHPVZNTJXQOC-UHFFFAOYSA-N
MW353.19 g/mol
LogP4.01
Rot. Bonds5

About 3-(2-bromo-5-methoxyphenyl)-2-(3-fluorophenyl)propanoic acid

3-(2-bromo-5-methoxyphenyl)-2-(3-fluorophenyl)propanoic acid (PubChem CID 79431080) has the molecular formula C16H14BrFO3 and a molecular weight of 353.19 g/mol. Its IUPAC name is 3-(2-bromo-5-methoxyphenyl)-2-(3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-(2-bromo-5-methoxyphenyl)-2-(3-fluorophenyl)propanoic acid
PubChem CID79431080
Molecular FormulaC16H14BrFO3
Molecular Weight353.19 g/mol
Exact Mass352.01
IUPAC Name3-(2-bromo-5-methoxyphenyl)-2-(3-fluorophenyl)propanoic acid
SMILESCOc1ccc(Br)c(CC(C(=O)O)c2cccc(F)c2)c1
InChIInChI=1S/C16H14BrFO3/c1-21-13-5-6-15(17)11(8-13)9-14(16(19)20)10-3-2-4-12(18)7-10/h2-8,14H,9H2,1H3,(H,19,20)
InChIKeyJCKHPVZNTJXQOC-UHFFFAOYSA-N
XLogP4.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-bromo-5-methoxyphenyl)-2-(4-bromophenyl)propanoic acid
CID 79430808
3-(2-bromo-5-methoxyphenyl)-2-(3-fluorophenyl)propan-1-amine
CID 79440611
1-(2-bromo-5-methoxyphenyl)-3-(3-fluorophenyl)sulfanylpropan-2-ol
CID 66070196
3-(5-fluoro-2-methylphenyl)-2-(3-fluorophenyl)propanoic acid
CID 105372523
3-(2-hydroxy-4-methoxyphenyl)-2-phenylpropanoic acid
CID 22680594
3-(2-bromo-4-fluorophenyl)-2-(3-methylphenyl)propanoic acid
CID 79437082
2-(3-fluorophenyl)-3-(4-methylphenoxy)propanoic acid
CID 117243463
3-(2,4-dimethoxyphenyl)-2-(3-hydroxyphenyl)propanoic acid
CID 83955617
3-(2,5-dimethoxyphenyl)-2-(3-ethoxyphenyl)propanoic acid
CID 83956153
methyl 2-(3-fluorophenyl)-3-(4-methoxyphenoxy)propanoate
CID 117243479
(2S)-2,3-bis(3-methoxyphenyl)propanoic acid
CID 42051269
3-(2,5-dimethoxyphenyl)-2-(3,4-dimethoxyphenyl)propanoic acid
CID 112721448

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-methoxyphenyl)-2-(3-fluorophenyl)propanoic acid?
The IUPAC name of 3-(2-bromo-5-methoxyphenyl)-2-(3-fluorophenyl)propanoic acid (CID 79431080) is 3-(2-bromo-5-methoxyphenyl)-2-(3-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-(2-bromo-5-methoxyphenyl)-2-(3-fluorophenyl)propanoic acid?
The canonical SMILES for 3-(2-bromo-5-methoxyphenyl)-2-(3-fluorophenyl)propanoic acid is COc1ccc(Br)c(CC(C(=O)O)c2cccc(F)c2)c1.
What is the InChIKey of 3-(2-bromo-5-methoxyphenyl)-2-(3-fluorophenyl)propanoic acid?
The InChIKey is JCKHPVZNTJXQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFO3/c1-21-13-5-6-15(17)11(8-13)9-14(16(19)20)10-3-2-4-12(18)7-10/h2-8,14H,9H2,1H3,(H,19,20).
What are the key properties of 3-(2-bromo-5-methoxyphenyl)-2-(3-fluorophenyl)propanoic acid?
3-(2-bromo-5-methoxyphenyl)-2-(3-fluorophenyl)propanoic acid has a molecular weight of 353.19 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-methoxyphenyl)-2-(3-fluorophenyl)propanoic acid is sourced from PubChem (CID 79431080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).