4-chloro-4-(2-chloro-6-methoxyphenyl)butanoic acid

C11H12Cl2O3 — CID 103440294

IUPAC4-chloro-4-(2-chloro-6-methoxyphenyl)butanoic acid
SMILESCOc1cccc(Cl)c1C(Cl)CCC(=O)O
InChIInChI=1S/C11H12Cl2O3/c1-16-9-4-2-3-7(12)11(9)8(13)5-6-10(14)15/h2-4,8H,5-6H2,1H3,(H,14,15)
InChIKeyXTXQUFDGLXILGS-UHFFFAOYSA-N
MW263.12 g/mol
LogP3.49
Rot. Bonds5

About 4-chloro-4-(2-chloro-6-methoxyphenyl)butanoic acid

4-chloro-4-(2-chloro-6-methoxyphenyl)butanoic acid (PubChem CID 103440294) has the molecular formula C11H12Cl2O3 and a molecular weight of 263.12 g/mol. Its IUPAC name is 4-chloro-4-(2-chloro-6-methoxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-chloro-4-(2-chloro-6-methoxyphenyl)butanoic acid
PubChem CID103440294
Molecular FormulaC11H12Cl2O3
Molecular Weight263.12 g/mol
Exact Mass262.02
IUPAC Name4-chloro-4-(2-chloro-6-methoxyphenyl)butanoic acid
SMILESCOc1cccc(Cl)c1C(Cl)CCC(=O)O
InChIInChI=1S/C11H12Cl2O3/c1-16-9-4-2-3-7(12)11(9)8(13)5-6-10(14)15/h2-4,8H,5-6H2,1H3,(H,14,15)
InChIKeyXTXQUFDGLXILGS-UHFFFAOYSA-N
XLogP3.49
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 ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-amino-4-(2-chloro-6-methoxyphenyl)butanoic acid
CID 117361097
3-(2-chloro-6-methoxyphenyl)-3-(diethylamino)propanoic acid
CID 113456606
4-[[2-(2-chloro-6-methoxyphenyl)acetyl]amino]pentanoic acid
CID 120689371
2-(2-chloro-6-methoxyphenyl)-2-(methylamino)acetic acid
CID 104816514
4-amino-4-(2-bromo-6-methoxyphenyl)butanoic acid
CID 117464771
2-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]-3-methylbutanoic acid
CID 104818478
4-(2-chloro-6-methoxyphenyl)-4-hydroxy-2,3-dimethylbutanoic acid
CID 104817908
2-(2-chloro-6-methoxyphenyl)-2-(2-methoxyethylamino)acetic acid
CID 104816578
4-(5-bromo-2-methoxyphenyl)-4-chlorobutanoic acid
CID 103440278
1-(2-chloro-6-methoxyphenyl)-3-methylbutan-1-ol
CID 104817046
methyl 2-anilino-2-(2-chloro-6-methoxyphenyl)acetate
CID 104816532
S-[3-(2-chloro-6-methoxyphenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170823155

Frequently Asked Questions

What is the IUPAC name of 4-chloro-4-(2-chloro-6-methoxyphenyl)butanoic acid?
The IUPAC name of 4-chloro-4-(2-chloro-6-methoxyphenyl)butanoic acid (CID 103440294) is 4-chloro-4-(2-chloro-6-methoxyphenyl)butanoic acid.
What is the SMILES notation for 4-chloro-4-(2-chloro-6-methoxyphenyl)butanoic acid?
The canonical SMILES for 4-chloro-4-(2-chloro-6-methoxyphenyl)butanoic acid is COc1cccc(Cl)c1C(Cl)CCC(=O)O.
What is the InChIKey of 4-chloro-4-(2-chloro-6-methoxyphenyl)butanoic acid?
The InChIKey is XTXQUFDGLXILGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O3/c1-16-9-4-2-3-7(12)11(9)8(13)5-6-10(14)15/h2-4,8H,5-6H2,1H3,(H,14,15).
What are the key properties of 4-chloro-4-(2-chloro-6-methoxyphenyl)butanoic acid?
4-chloro-4-(2-chloro-6-methoxyphenyl)butanoic acid has a molecular weight of 263.12 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4-(2-chloro-6-methoxyphenyl)butanoic acid is sourced from PubChem (CID 103440294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).