3-[2-bromo-6-(2-carboxyethenyl)phenoxy]-2,2-dimethylpropanoic acid

C14H15BrO5 — CID 79620456

IUPAC3-[2-bromo-6-(2-carboxyethenyl)phenoxy]-2,2-dimethylpropanoic acid
SMILESCC(C)(COc1c(Br)cccc1C=CC(=O)O)C(=O)O
InChIInChI=1S/C14H15BrO5/c1-14(2,13(18)19)8-20-12-9(6-7-11(16)17)4-3-5-10(12)15/h3-7H,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyRJHKDLQXPNSAFY-UHFFFAOYSA-N
MW343.17 g/mol
LogP3.04
Rot. Bonds6

About 3-[2-bromo-6-(2-carboxyethenyl)phenoxy]-2,2-dimethylpropanoic acid

3-[2-bromo-6-(2-carboxyethenyl)phenoxy]-2,2-dimethylpropanoic acid (PubChem CID 79620456) has the molecular formula C14H15BrO5 and a molecular weight of 343.17 g/mol. Its IUPAC name is 3-[2-bromo-6-(2-carboxyethenyl)phenoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-bromo-6-(2-carboxyethenyl)phenoxy]-2,2-dimethylpropanoic acid
PubChem CID79620456
Molecular FormulaC14H15BrO5
Molecular Weight343.17 g/mol
Exact Mass342.01
IUPAC Name3-[2-bromo-6-(2-carboxyethenyl)phenoxy]-2,2-dimethylpropanoic acid
SMILESCC(C)(COc1c(Br)cccc1C=CC(=O)O)C(=O)O
InChIInChI=1S/C14H15BrO5/c1-14(2,13(18)19)8-20-12-9(6-7-11(16)17)4-3-5-10(12)15/h3-7H,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyRJHKDLQXPNSAFY-UHFFFAOYSA-N
XLogP3.04
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-bromo-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]prop-2-enoic acid
CID 79621059
3-(3-bromo-2-ethoxyphenyl)prop-2-enoic acid
CID 61392204
3-[3-bromo-2-[2-(tert-butylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76899357
3-(3-bromo-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 76899319
3-[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 76997960
3-[3-bromo-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 76899316
(E)-3-[3-bromo-2-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 106726652
3-[3-bromo-2-[2-oxo-2-(prop-2-ynylamino)ethoxy]phenyl]prop-2-enoic acid
CID 76899331
(E)-3-[3-bromo-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid
CID 112641183
3-[3-bromo-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 76899358
3-[3-bromo-2-[[1-(cyanomethyl)cyclopropyl]methoxy]phenyl]prop-2-enoic acid
CID 77071699
3-[3-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid
CID 77098544

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-6-(2-carboxyethenyl)phenoxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-bromo-6-(2-carboxyethenyl)phenoxy]-2,2-dimethylpropanoic acid (CID 79620456) is 3-[2-bromo-6-(2-carboxyethenyl)phenoxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-bromo-6-(2-carboxyethenyl)phenoxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-bromo-6-(2-carboxyethenyl)phenoxy]-2,2-dimethylpropanoic acid is CC(C)(COc1c(Br)cccc1C=CC(=O)O)C(=O)O.
What is the InChIKey of 3-[2-bromo-6-(2-carboxyethenyl)phenoxy]-2,2-dimethylpropanoic acid?
The InChIKey is RJHKDLQXPNSAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO5/c1-14(2,13(18)19)8-20-12-9(6-7-11(16)17)4-3-5-10(12)15/h3-7H,8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[2-bromo-6-(2-carboxyethenyl)phenoxy]-2,2-dimethylpropanoic acid?
3-[2-bromo-6-(2-carboxyethenyl)phenoxy]-2,2-dimethylpropanoic acid has a molecular weight of 343.17 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-6-(2-carboxyethenyl)phenoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79620456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).