3-[4-(4-chlorophenoxy)phenoxy]-2,2-dimethylpropanoic acid

C17H17ClO4 — CID 146594283

IUPAC3-[4-(4-chlorophenoxy)phenoxy]-2,2-dimethylpropanoic acid
SMILESCC(C)(COc1ccc(Oc2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C17H17ClO4/c1-17(2,16(19)20)11-21-13-7-9-15(10-8-13)22-14-5-3-12(18)4-6-14/h3-10H,11H2,1-2H3,(H,19,20)
InChIKeyLQBUZISBWXLSRD-UHFFFAOYSA-N
MW320.77 g/mol
LogP4.62
Rot. Bonds6

About 3-[4-(4-chlorophenoxy)phenoxy]-2,2-dimethylpropanoic acid

3-[4-(4-chlorophenoxy)phenoxy]-2,2-dimethylpropanoic acid (PubChem CID 146594283) has the molecular formula C17H17ClO4 and a molecular weight of 320.77 g/mol. Its IUPAC name is 3-[4-(4-chlorophenoxy)phenoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-(4-chlorophenoxy)phenoxy]-2,2-dimethylpropanoic acid
PubChem CID146594283
Molecular FormulaC17H17ClO4
Molecular Weight320.77 g/mol
Exact Mass320.08
IUPAC Name3-[4-(4-chlorophenoxy)phenoxy]-2,2-dimethylpropanoic acid
SMILESCC(C)(COc1ccc(Oc2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C17H17ClO4/c1-17(2,16(19)20)11-21-13-7-9-15(10-8-13)22-14-5-3-12(18)4-6-14/h3-10H,11H2,1-2H3,(H,19,20)
InChIKeyLQBUZISBWXLSRD-UHFFFAOYSA-N
XLogP4.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.77
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-iodophenoxy)-2,2-dimethylpropanoic acid
CID 79622093
4-(4-chlorophenoxy)-3-hydroxy-3-methylbutan-2-one
CID 58234227
dimethyl 2-[(4-chlorophenoxy)methyl]-2-methylpropanedioate
CID 66921686
3-[4-[(1R)-1-hydroxypropyl]phenoxy]-2,2-dimethylpropanoic acid
CID 79624226
3-(3-fluoro-4-methylphenoxy)-2,2-dimethylpropanoic acid
CID 107168426
2,2-dimethyl-3-phenoxypropanoyl chloride
CID 82040727
3-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpropanoic acid
CID 79623384
3-(6-bromonaphthalen-2-yl)oxy-2,2-dimethylpropanoic acid
CID 79622347
3-(4-amino-3-methylphenoxy)-2,2-dimethylpropanoic acid
CID 79622341
4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-2,2-dimethylbutanoic acid
CID 146593972
3-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79624025
3-(4-chlorophenyl)-2-methyl-2-(4-phenoxyphenoxy)propanoic acid
CID 10619958

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenoxy)phenoxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-(4-chlorophenoxy)phenoxy]-2,2-dimethylpropanoic acid (CID 146594283) is 3-[4-(4-chlorophenoxy)phenoxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-(4-chlorophenoxy)phenoxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-(4-chlorophenoxy)phenoxy]-2,2-dimethylpropanoic acid is CC(C)(COc1ccc(Oc2ccc(Cl)cc2)cc1)C(=O)O.
What is the InChIKey of 3-[4-(4-chlorophenoxy)phenoxy]-2,2-dimethylpropanoic acid?
The InChIKey is LQBUZISBWXLSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO4/c1-17(2,16(19)20)11-21-13-7-9-15(10-8-13)22-14-5-3-12(18)4-6-14/h3-10H,11H2,1-2H3,(H,19,20).
What are the key properties of 3-[4-(4-chlorophenoxy)phenoxy]-2,2-dimethylpropanoic acid?
3-[4-(4-chlorophenoxy)phenoxy]-2,2-dimethylpropanoic acid has a molecular weight of 320.77 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenoxy)phenoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 146594283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).