3-(3-bromo-4-methoxyphenyl)-2-(3-methylphenyl)propanoic acid

C17H17BrO3 — CID 79431801

IUPAC3-(3-bromo-4-methoxyphenyl)-2-(3-methylphenyl)propanoic acid
SMILESCOc1ccc(CC(C(=O)O)c2cccc(C)c2)cc1Br
InChIInChI=1S/C17H17BrO3/c1-11-4-3-5-13(8-11)14(17(19)20)9-12-6-7-16(21-2)15(18)10-12/h3-8,10,14H,9H2,1-2H3,(H,19,20)
InChIKeyGJYTXJRZEALGAM-UHFFFAOYSA-N
MW349.22 g/mol
LogP4.18
Rot. Bonds5

About 3-(3-bromo-4-methoxyphenyl)-2-(3-methylphenyl)propanoic acid

3-(3-bromo-4-methoxyphenyl)-2-(3-methylphenyl)propanoic acid (PubChem CID 79431801) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-2-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-2-(3-methylphenyl)propanoic acid
PubChem CID79431801
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name3-(3-bromo-4-methoxyphenyl)-2-(3-methylphenyl)propanoic acid
SMILESCOc1ccc(CC(C(=O)O)c2cccc(C)c2)cc1Br
InChIInChI=1S/C17H17BrO3/c1-11-4-3-5-13(8-11)14(17(19)20)9-12-6-7-16(21-2)15(18)10-12/h3-8,10,14H,9H2,1-2H3,(H,19,20)
InChIKeyGJYTXJRZEALGAM-UHFFFAOYSA-N
XLogP4.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-bromo-4-methoxyphenyl)-2-(4-methylphenyl)propanoic acid
CID 79432064
3-(3,4-dimethoxyphenyl)-2-(3-hydroxyphenyl)propanoic acid
CID 83955509
3-(2-bromophenyl)-2-(3-methylphenyl)propanoic acid
CID 79435789
3-(3-bromo-4,5-dimethoxyphenyl)-2-phenylpropanoic acid
CID 20989563
2-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 131887523
2-bromo-4-[1-chloro-2-(3-methylphenyl)ethyl]-1-methoxybenzene
CID 55200198
2-(3,4-dimethylphenyl)-3-(3-hydroxy-4-methoxyphenyl)propanoic acid
CID 82160556
(2S)-2,3-bis(3-methoxyphenyl)propanoic acid
CID 42051269
3-(4-bromophenyl)-N-methoxy-N-methyl-2-(3-methylphenyl)propanamide
CID 87237638
3-(2-bromo-4-fluorophenyl)-2-(3-methylphenyl)propanoic acid
CID 79437082
2-(3-bromo-4-methoxyphenyl)-1-(2-methoxy-5-methylphenyl)ethanol
CID 115779535
4-[2-chloro-2-(3-methylphenyl)ethyl]-1,2-dimethoxybenzene
CID 63016812

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-2-(3-methylphenyl)propanoic acid?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-2-(3-methylphenyl)propanoic acid (CID 79431801) is 3-(3-bromo-4-methoxyphenyl)-2-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-2-(3-methylphenyl)propanoic acid?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-2-(3-methylphenyl)propanoic acid is COc1ccc(CC(C(=O)O)c2cccc(C)c2)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-2-(3-methylphenyl)propanoic acid?
The InChIKey is GJYTXJRZEALGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO3/c1-11-4-3-5-13(8-11)14(17(19)20)9-12-6-7-16(21-2)15(18)10-12/h3-8,10,14H,9H2,1-2H3,(H,19,20).
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-2-(3-methylphenyl)propanoic acid?
3-(3-bromo-4-methoxyphenyl)-2-(3-methylphenyl)propanoic acid has a molecular weight of 349.22 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-2-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 79431801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).