3-(3-bromo-4-methoxy-5-methylphenyl)-3-methylbutanoic acid

C13H17BrO3 — CID 117485174

IUPAC3-(3-bromo-4-methoxy-5-methylphenyl)-3-methylbutanoic acid
SMILESCOc1c(C)cc(C(C)(C)CC(=O)O)cc1Br
InChIInChI=1S/C13H17BrO3/c1-8-5-9(6-10(14)12(8)17-4)13(2,3)7-11(15)16/h5-6H,7H2,1-4H3,(H,15,16)
InChIKeyNDLISPHMXVADHI-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.52
Rot. Bonds4

About 3-(3-bromo-4-methoxy-5-methylphenyl)-3-methylbutanoic acid

3-(3-bromo-4-methoxy-5-methylphenyl)-3-methylbutanoic acid (PubChem CID 117485174) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxy-5-methylphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(3-bromo-4-methoxy-5-methylphenyl)-3-methylbutanoic acid
PubChem CID117485174
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name3-(3-bromo-4-methoxy-5-methylphenyl)-3-methylbutanoic acid
SMILESCOc1c(C)cc(C(C)(C)CC(=O)O)cc1Br
InChIInChI=1S/C13H17BrO3/c1-8-5-9(6-10(14)12(8)17-4)13(2,3)7-11(15)16/h5-6H,7H2,1-4H3,(H,15,16)
InChIKeyNDLISPHMXVADHI-UHFFFAOYSA-N
XLogP3.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-bromo-5-fluoro-4-methylphenyl)-3-methylbutanoic acid
CID 117466917
3-(3-bromo-4,5-dihydroxyphenyl)-3-methylbutanoic acid
CID 117466848
3-(2-methoxy-3,4,6-trimethylphenyl)-3-methylbutanoic acid
CID 116962917
3-(7-methoxy-3-methyl-1H-indol-5-yl)-3-methylbutanoic acid
CID 117407550
3-(3-ethoxy-5-hydroxy-4-methoxyphenyl)-3-methylbutanoic acid
CID 117424461
2-(3-bromo-4-methoxy-5-methylphenyl)-2-oxoacetic acid
CID 117434845
3-(4-methoxy-N,3,5-trimethylanilino)-3-methylbutanoic acid
CID 117042389
[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]carbamothioic S-acid
CID 115170590
3-(3,5-difluoro-2,6-dimethoxyphenyl)-3-methylbutanoic acid
CID 117437977
3-(2,4-dimethoxy-6-methylphenyl)-3-methylbutanoic acid
CID 117384014
2-(5-bromo-3,4-dimethoxy-2-methylphenyl)acetic acid
CID 117466771
2-(3-bromo-2,4-dimethoxy-5-methylphenyl)acetic acid
CID 117466785

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxy-5-methylphenyl)-3-methylbutanoic acid?
The IUPAC name of 3-(3-bromo-4-methoxy-5-methylphenyl)-3-methylbutanoic acid (CID 117485174) is 3-(3-bromo-4-methoxy-5-methylphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(3-bromo-4-methoxy-5-methylphenyl)-3-methylbutanoic acid?
The canonical SMILES for 3-(3-bromo-4-methoxy-5-methylphenyl)-3-methylbutanoic acid is COc1c(C)cc(C(C)(C)CC(=O)O)cc1Br.
What is the InChIKey of 3-(3-bromo-4-methoxy-5-methylphenyl)-3-methylbutanoic acid?
The InChIKey is NDLISPHMXVADHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-8-5-9(6-10(14)12(8)17-4)13(2,3)7-11(15)16/h5-6H,7H2,1-4H3,(H,15,16).
What are the key properties of 3-(3-bromo-4-methoxy-5-methylphenyl)-3-methylbutanoic acid?
3-(3-bromo-4-methoxy-5-methylphenyl)-3-methylbutanoic acid has a molecular weight of 301.18 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxy-5-methylphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 117485174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).