3-(3-bromo-4,5-dimethoxyphenyl)-2-phenylpropanoic acid

C17H17BrO4 — CID 20989563

IUPAC3-(3-bromo-4,5-dimethoxyphenyl)-2-phenylpropanoic acid
SMILESCOc1cc(CC(C(=O)O)c2ccccc2)cc(Br)c1OC
InChIInChI=1S/C17H17BrO4/c1-21-15-10-11(9-14(18)16(15)22-2)8-13(17(19)20)12-6-4-3-5-7-12/h3-7,9-10,13H,8H2,1-2H3,(H,19,20)
InChIKeyGLXRUVIEGDRGOY-UHFFFAOYSA-N
MW365.22 g/mol
LogP3.88
Rot. Bonds6

About 3-(3-bromo-4,5-dimethoxyphenyl)-2-phenylpropanoic acid

3-(3-bromo-4,5-dimethoxyphenyl)-2-phenylpropanoic acid (PubChem CID 20989563) has the molecular formula C17H17BrO4 and a molecular weight of 365.22 g/mol. Its IUPAC name is 3-(3-bromo-4,5-dimethoxyphenyl)-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-(3-bromo-4,5-dimethoxyphenyl)-2-phenylpropanoic acid
PubChem CID20989563
Molecular FormulaC17H17BrO4
Molecular Weight365.22 g/mol
Exact Mass364.03
IUPAC Name3-(3-bromo-4,5-dimethoxyphenyl)-2-phenylpropanoic acid
SMILESCOc1cc(CC(C(=O)O)c2ccccc2)cc(Br)c1OC
InChIInChI=1S/C17H17BrO4/c1-21-15-10-11(9-14(18)16(15)22-2)8-13(17(19)20)12-6-4-3-5-7-12/h3-7,9-10,13H,8H2,1-2H3,(H,19,20)
InChIKeyGLXRUVIEGDRGOY-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

2-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)propanoic acid
CID 83955719
3-(3-bromo-4-methoxyphenyl)-2-(4-methylphenyl)propanoic acid
CID 79432064
3-(3-bromo-4-methoxyphenyl)-2-(3-methylphenyl)propanoic acid
CID 79431801
2-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 131887523
1-bromo-2,3-dimethoxy-5-(2-methylpropyl)benzene
CID 20811639
3-(4-methoxy-3-propoxyphenyl)-2-phenylpropanoic acid
CID 22684522
2-phenyl-4-(3,4,5-trimethoxyphenyl)butanamide
CID 175712395
(2S)-2,3-diphenylpropanoic acid
CID 737125
3-(3-chloro-4,5-diethoxyphenyl)-2-phenylpropanoic acid
CID 20986038
3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]-2-phenylpropanoic acid
CID 22686314
3-(3,4-dimethoxyphenyl)-2-(3-hydroxyphenyl)propanoic acid
CID 83955509
(2R)-2-(3-bromo-4,5-dimethoxyphenyl)-2-hydroxyacetic acid
CID 66728449

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4,5-dimethoxyphenyl)-2-phenylpropanoic acid?
The IUPAC name of 3-(3-bromo-4,5-dimethoxyphenyl)-2-phenylpropanoic acid (CID 20989563) is 3-(3-bromo-4,5-dimethoxyphenyl)-2-phenylpropanoic acid.
What is the SMILES notation for 3-(3-bromo-4,5-dimethoxyphenyl)-2-phenylpropanoic acid?
The canonical SMILES for 3-(3-bromo-4,5-dimethoxyphenyl)-2-phenylpropanoic acid is COc1cc(CC(C(=O)O)c2ccccc2)cc(Br)c1OC.
What is the InChIKey of 3-(3-bromo-4,5-dimethoxyphenyl)-2-phenylpropanoic acid?
The InChIKey is GLXRUVIEGDRGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO4/c1-21-15-10-11(9-14(18)16(15)22-2)8-13(17(19)20)12-6-4-3-5-7-12/h3-7,9-10,13H,8H2,1-2H3,(H,19,20).
What are the key properties of 3-(3-bromo-4,5-dimethoxyphenyl)-2-phenylpropanoic acid?
3-(3-bromo-4,5-dimethoxyphenyl)-2-phenylpropanoic 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 3-(3-bromo-4,5-dimethoxyphenyl)-2-phenylpropanoic acid is sourced from PubChem (CID 20989563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).