2-(5-bromo-3-tert-butyl-2-methoxyphenyl)acetic acid

C13H17BrO3 — CID 117485194

IUPAC2-(5-bromo-3-tert-butyl-2-methoxyphenyl)acetic acid
SMILESCOc1c(CC(=O)O)cc(Br)cc1C(C)(C)C
InChIInChI=1S/C13H17BrO3/c1-13(2,3)10-7-9(14)5-8(6-11(15)16)12(10)17-4/h5,7H,6H2,1-4H3,(H,15,16)
InChIKeyFMQPSMMWOFKUIS-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.38
Rot. Bonds3

About 2-(5-bromo-3-tert-butyl-2-methoxyphenyl)acetic acid

2-(5-bromo-3-tert-butyl-2-methoxyphenyl)acetic acid (PubChem CID 117485194) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 2-(5-bromo-3-tert-butyl-2-methoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(5-bromo-3-tert-butyl-2-methoxyphenyl)acetic acid
PubChem CID117485194
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name2-(5-bromo-3-tert-butyl-2-methoxyphenyl)acetic acid
SMILESCOc1c(CC(=O)O)cc(Br)cc1C(C)(C)C
InChIInChI=1S/C13H17BrO3/c1-13(2,3)10-7-9(14)5-8(6-11(15)16)12(10)17-4/h5,7H,6H2,1-4H3,(H,15,16)
InChIKeyFMQPSMMWOFKUIS-UHFFFAOYSA-N
XLogP3.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromo-3-tert-butyl-2-methoxyphenyl)methyl]hydroxylamine
CID 117465362
2-(5-bromo-3-tert-butyl-2-hydroxyphenyl)acetic acid
CID 117463139
2-(3-tert-butyl-2-methoxyphenyl)acetic acid
CID 21199434
2-(3-bromo-2,4-dimethoxy-5-methylphenyl)acetic acid
CID 117466785
5-bromo-2-methoxy-3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid;methyl 2-[5-bromo-3-(hydroxymethyl)-2-methoxyphenyl]-2-methylpropanoate
CID 159918890
2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]phenyl]acetic acid
CID 10134274
5-bromo-1-(bromomethyl)-2-methoxy-3-(trifluoromethyl)benzene
CID 130153862
2-[5-bromo-2-methoxy-3-(trifluoromethyl)phenyl]ethanol
CID 117481446
1-[4-(5-bromo-3-tert-butyl-2-methoxyphenyl)piperazin-1-yl]-2-hydroxyethanone
CID 58909974
5-(3,5-ditert-butyl-4-methoxyphenyl)-5-oxopentanoic acid
CID 82265796
2-[4-[2-(3,5-ditert-butyl-4-methoxyphenyl)ethynyl]-2-fluorophenyl]acetic acid
CID 10111372
2-amino-3-(3-tert-butyl-2,5-dimethoxyphenyl)propanoic acid
CID 117451563

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-tert-butyl-2-methoxyphenyl)acetic acid?
The IUPAC name of 2-(5-bromo-3-tert-butyl-2-methoxyphenyl)acetic acid (CID 117485194) is 2-(5-bromo-3-tert-butyl-2-methoxyphenyl)acetic acid.
What is the SMILES notation for 2-(5-bromo-3-tert-butyl-2-methoxyphenyl)acetic acid?
The canonical SMILES for 2-(5-bromo-3-tert-butyl-2-methoxyphenyl)acetic acid is COc1c(CC(=O)O)cc(Br)cc1C(C)(C)C.
What is the InChIKey of 2-(5-bromo-3-tert-butyl-2-methoxyphenyl)acetic acid?
The InChIKey is FMQPSMMWOFKUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-13(2,3)10-7-9(14)5-8(6-11(15)16)12(10)17-4/h5,7H,6H2,1-4H3,(H,15,16).
What are the key properties of 2-(5-bromo-3-tert-butyl-2-methoxyphenyl)acetic acid?
2-(5-bromo-3-tert-butyl-2-methoxyphenyl)acetic acid has a molecular weight of 301.18 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-tert-butyl-2-methoxyphenyl)acetic acid is sourced from PubChem (CID 117485194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).