2-[2-(4-chlorobutanoyl)phenyl]-2-methylpropanoic acid

C14H17ClO3 — CID 18923749

IUPAC2-[2-(4-chlorobutanoyl)phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccccc1C(=O)CCCCl
InChIInChI=1S/C14H17ClO3/c1-14(2,13(17)18)11-7-4-3-6-10(11)12(16)8-5-9-15/h3-4,6-7H,5,8-9H2,1-2H3,(H,17,18)
InChIKeyARDBKBCJZAJAHY-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.25
Rot. Bonds6

About 2-[2-(4-chlorobutanoyl)phenyl]-2-methylpropanoic acid

2-[2-(4-chlorobutanoyl)phenyl]-2-methylpropanoic acid (PubChem CID 18923749) has the molecular formula C14H17ClO3 and a molecular weight of 268.74 g/mol. Its IUPAC name is 2-[2-(4-chlorobutanoyl)phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-(4-chlorobutanoyl)phenyl]-2-methylpropanoic acid
PubChem CID18923749
Molecular FormulaC14H17ClO3
Molecular Weight268.74 g/mol
Exact Mass268.09
IUPAC Name2-[2-(4-chlorobutanoyl)phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccccc1C(=O)CCCCl
InChIInChI=1S/C14H17ClO3/c1-14(2,13(17)18)11-7-4-3-6-10(11)12(16)8-5-9-15/h3-4,6-7H,5,8-9H2,1-2H3,(H,17,18)
InChIKeyARDBKBCJZAJAHY-UHFFFAOYSA-N
XLogP3.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.25
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-chloro-1-(2-ethylphenyl)butan-1-one
CID 14910275
1-[2-(2-chloropropan-2-yl)phenyl]dodecan-1-one
CID 141160289
5-chloro-1-[2-methyl-3-(trifluoromethyl)phenyl]pentan-1-one
CID 146009070
1-(2-tert-butylphenyl)-4,4-dimethylpentan-1-one
CID 114970099
1-[2-(2-hydroxypropan-2-yl)phenyl]butan-1-one
CID 175087395
benzene;4-chlorobutanoyl chloride;4-chloro-1-phenylbutan-1-one;ethane
CID 159698256
4-chloro-1-(2-cyclobutylphenyl)butan-1-one
CID 114601922
3-amino-1-[2-(1-hydroxy-2-methylpropan-2-yl)phenyl]propan-1-one
CID 115113429
2-(4-chlorobutanoyl)-N-decylbenzamide
CID 174407938
2-methyl-2-(2-propoxyphenyl)propanoic acid
CID 104662391
2-methylpropyl 2-[2-(4-chlorobutanoyl)phenyl]acetate
CID 139707380
4-ethoxy-1-[2-(trifluoromethyl)phenyl]butan-1-one
CID 105098073

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorobutanoyl)phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[2-(4-chlorobutanoyl)phenyl]-2-methylpropanoic acid (CID 18923749) is 2-[2-(4-chlorobutanoyl)phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-(4-chlorobutanoyl)phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-(4-chlorobutanoyl)phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccccc1C(=O)CCCCl.
What is the InChIKey of 2-[2-(4-chlorobutanoyl)phenyl]-2-methylpropanoic acid?
The InChIKey is ARDBKBCJZAJAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3/c1-14(2,13(17)18)11-7-4-3-6-10(11)12(16)8-5-9-15/h3-4,6-7H,5,8-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-(4-chlorobutanoyl)phenyl]-2-methylpropanoic acid?
2-[2-(4-chlorobutanoyl)phenyl]-2-methylpropanoic acid has a molecular weight of 268.74 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorobutanoyl)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 18923749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).