2-[4-(2-chloroethoxy)phenoxy]-2-methylpropanoic acid

C12H15ClO4 — CID 22041503

IUPAC2-[4-(2-chloroethoxy)phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(OCCCl)cc1)C(=O)O
InChIInChI=1S/C12H15ClO4/c1-12(2,11(14)15)17-10-5-3-9(4-6-10)16-8-7-13/h3-6H,7-8H2,1-2H3,(H,14,15)
InChIKeyISTNZJLVIWUBSQ-UHFFFAOYSA-N
MW258.70 g/mol
LogP2.55
Rot. Bonds6

About 2-[4-(2-chloroethoxy)phenoxy]-2-methylpropanoic acid

2-[4-(2-chloroethoxy)phenoxy]-2-methylpropanoic acid (PubChem CID 22041503) has the molecular formula C12H15ClO4 and a molecular weight of 258.70 g/mol. Its IUPAC name is 2-[4-(2-chloroethoxy)phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-(2-chloroethoxy)phenoxy]-2-methylpropanoic acid
PubChem CID22041503
Molecular FormulaC12H15ClO4
Molecular Weight258.70 g/mol
Exact Mass258.07
IUPAC Name2-[4-(2-chloroethoxy)phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(OCCCl)cc1)C(=O)O
InChIInChI=1S/C12H15ClO4/c1-12(2,11(14)15)17-10-5-3-9(4-6-10)16-8-7-13/h3-6H,7-8H2,1-2H3,(H,14,15)
InChIKeyISTNZJLVIWUBSQ-UHFFFAOYSA-N
XLogP2.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-(2-carboxypropan-2-yloxy)phenyl]ethoxy]benzoic acid
CID 141111736
2-methyl-2-[4-[3-(4-methylsulfonyloxyphenoxy)propoxy]phenoxy]propanoic acid
CID 11169347
2-methyl-2-[4-(3-phenoxypropanoyl)phenoxy]propanoic acid
CID 54413560
CID 131878857
CID 131878857
2-chloro-1-[4-(2-chloroethoxy)phenyl]-2-methylpropan-1-one
CID 163215959
2-[4-[2-[4-[(4-chlorophenyl)diazenyl]phenoxy]ethyl]phenoxy]-2-methylpropanoic acid
CID 155535303
2-methyl-2-[4-(trifluoromethoxy)phenoxy]propanoic acid
CID 141051034
2-[4-[2-[4-(2-carboxy-2-hydroxyethyl)phenoxy]ethyl]phenoxy]-2-methylpropanoic acid
CID 141111717
2-[4-[[2-(4-methoxyphenoxy)ethylamino]methyl]phenoxy]-2-methylpropanoic acid
CID 70806396
2-[4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylethoxy]phenoxy]-2-methylpropanoic acid
CID 19956264
2-[4-[(1R,2R)-2-chlorocyclopropyl]phenoxy]-2-methylpropanoic acid
CID 90662262
2-[4-(2-chloroethoxy)phenyl]acetic acid
CID 22615229

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chloroethoxy)phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-(2-chloroethoxy)phenoxy]-2-methylpropanoic acid (CID 22041503) is 2-[4-(2-chloroethoxy)phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-(2-chloroethoxy)phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-(2-chloroethoxy)phenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(OCCCl)cc1)C(=O)O.
What is the InChIKey of 2-[4-(2-chloroethoxy)phenoxy]-2-methylpropanoic acid?
The InChIKey is ISTNZJLVIWUBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO4/c1-12(2,11(14)15)17-10-5-3-9(4-6-10)16-8-7-13/h3-6H,7-8H2,1-2H3,(H,14,15).
What are the key properties of 2-[4-(2-chloroethoxy)phenoxy]-2-methylpropanoic acid?
2-[4-(2-chloroethoxy)phenoxy]-2-methylpropanoic acid has a molecular weight of 258.70 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chloroethoxy)phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 22041503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).