2-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propanoic acid

C17H17BrO4 — CID 131887523

IUPAC2-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(CC(C(=O)O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C17H17BrO4/c1-21-15-8-3-11(10-16(15)22-2)9-14(17(19)20)12-4-6-13(18)7-5-12/h3-8,10,14H,9H2,1-2H3,(H,19,20)
InChIKeyHSIOUJNJKNPSSJ-UHFFFAOYSA-N
MW365.22 g/mol
LogP3.88
Rot. Bonds6

About 2-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propanoic acid

2-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propanoic acid (PubChem CID 131887523) has the molecular formula C17H17BrO4 and a molecular weight of 365.22 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propanoic acid
PubChem CID131887523
Molecular FormulaC17H17BrO4
Molecular Weight365.22 g/mol
Exact Mass364.03
IUPAC Name2-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(CC(C(=O)O)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C17H17BrO4/c1-21-15-8-3-11(10-16(15)22-2)9-14(17(19)20)12-4-6-13(18)7-5-12/h3-8,10,14H,9H2,1-2H3,(H,19,20)
InChIKeyHSIOUJNJKNPSSJ-UHFFFAOYSA-N
XLogP3.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,4-dimethoxyphenyl)-2-(4-ethoxyphenyl)propanoic acid
CID 82140602
3-(3-bromo-4-methoxyphenyl)-2-(4-methylphenyl)propanoic acid
CID 79432064
3-(3-ethoxy-4-methoxyphenyl)-2-(4-ethylphenyl)propanoic acid
CID 83951268
2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid
CID 83969809
3-(4-ethoxy-3-methoxyphenyl)-2-(4-hydroxyphenyl)propanoic acid
CID 83951979
3-(3,4-dimethoxyphenyl)-2-(3-hydroxyphenyl)propanoic acid
CID 83955509
2-(4-aminophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)propanoic acid
CID 83952018
(2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid
CID 11077082
2-(4-ethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
CID 83955211
3-(4-methoxy-3-propoxyphenyl)-2-phenylpropanoic acid
CID 22684522
2-(4-aminophenyl)-3-(4-methoxy-3-propoxyphenyl)propanoic acid
CID 83953929
2-(4-fluorophenyl)-3-(4-methoxy-3-propoxyphenyl)propanoic acid
CID 82160495

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propanoic acid?
The IUPAC name of 2-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propanoic acid (CID 131887523) is 2-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for 2-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propanoic acid?
The canonical SMILES for 2-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propanoic acid is COc1ccc(CC(C(=O)O)c2ccc(Br)cc2)cc1OC.
What is the InChIKey of 2-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propanoic acid?
The InChIKey is HSIOUJNJKNPSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO4/c1-21-15-8-3-11(10-16(15)22-2)9-14(17(19)20)12-4-6-13(18)7-5-12/h3-8,10,14H,9H2,1-2H3,(H,19,20).
What are the key properties of 2-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propanoic acid?
2-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propanoic acid has a molecular weight of 365.22 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 131887523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).