4-(2,5-dichlorophenoxy)-3-methylbutanoic acid

C11H12Cl2O3 — CID 82091057

IUPAC4-(2,5-dichlorophenoxy)-3-methylbutanoic acid
SMILESCC(COc1cc(Cl)ccc1Cl)CC(=O)O
InChIInChI=1S/C11H12Cl2O3/c1-7(4-11(14)15)6-16-10-5-8(12)2-3-9(10)13/h2-3,5,7H,4,6H2,1H3,(H,14,15)
InChIKeySQOXNVBJXACOGE-UHFFFAOYSA-N
MW263.12 g/mol
LogP3.48
Rot. Bonds5

About 4-(2,5-dichlorophenoxy)-3-methylbutanoic acid

4-(2,5-dichlorophenoxy)-3-methylbutanoic acid (PubChem CID 82091057) has the molecular formula C11H12Cl2O3 and a molecular weight of 263.12 g/mol. Its IUPAC name is 4-(2,5-dichlorophenoxy)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(2,5-dichlorophenoxy)-3-methylbutanoic acid
PubChem CID82091057
Molecular FormulaC11H12Cl2O3
Molecular Weight263.12 g/mol
Exact Mass262.02
IUPAC Name4-(2,5-dichlorophenoxy)-3-methylbutanoic acid
SMILESCC(COc1cc(Cl)ccc1Cl)CC(=O)O
InChIInChI=1S/C11H12Cl2O3/c1-7(4-11(14)15)6-16-10-5-8(12)2-3-9(10)13/h2-3,5,7H,4,6H2,1H3,(H,14,15)
InChIKeySQOXNVBJXACOGE-UHFFFAOYSA-N
XLogP3.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.12
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-(2,5-dichlorophenoxy)propan-2-ol
CID 106933028
3-[[2-(2,5-dichlorophenoxy)acetyl]-ethylamino]butanoic acid
CID 62827242
methyl 2-amino-3-(2,5-dichlorophenoxy)propanoate
CID 116820903
(2S)-2-(2,5-dichlorophenoxy)propanoic acid
CID 41097405
3-methyl-4-(2-propan-2-ylphenoxy)butanoic acid
CID 112508341
5-(2,5-dichloroanilino)-3-methyl-5-oxopentanoic acid
CID 62964001
2-[[2-(2,5-dichlorophenoxy)acetyl]amino]-N-propan-2-ylacetamide
CID 47115759
2-[[2-(2,5-dichlorophenoxy)acetyl]-methylamino]propanoic acid
CID 62626399
[(2S)-3-(2,5-dichlorophenoxy)-2-hydroxypropyl]azanium
CID 9159109
2-[4-[(2,5-dichlorophenoxy)methyl]phenyl]acetic acid
CID 22684497
1-(2,5-dichlorophenyl)-4-methoxy-3-methylbutan-1-one
CID 105095321
5-chloro-2-(2,4-dimethylpentoxy)benzoic acid
CID 114200018

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dichlorophenoxy)-3-methylbutanoic acid?
The IUPAC name of 4-(2,5-dichlorophenoxy)-3-methylbutanoic acid (CID 82091057) is 4-(2,5-dichlorophenoxy)-3-methylbutanoic acid.
What is the SMILES notation for 4-(2,5-dichlorophenoxy)-3-methylbutanoic acid?
The canonical SMILES for 4-(2,5-dichlorophenoxy)-3-methylbutanoic acid is CC(COc1cc(Cl)ccc1Cl)CC(=O)O.
What is the InChIKey of 4-(2,5-dichlorophenoxy)-3-methylbutanoic acid?
The InChIKey is SQOXNVBJXACOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O3/c1-7(4-11(14)15)6-16-10-5-8(12)2-3-9(10)13/h2-3,5,7H,4,6H2,1H3,(H,14,15).
What are the key properties of 4-(2,5-dichlorophenoxy)-3-methylbutanoic acid?
4-(2,5-dichlorophenoxy)-3-methylbutanoic acid has a molecular weight of 263.12 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dichlorophenoxy)-3-methylbutanoic acid is sourced from PubChem (CID 82091057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).