2-[2-chloro-4-(2,2-dimethylpropanoyl)phenyl]acetic acid

C13H15ClO3 — CID 54332575

IUPAC2-[2-chloro-4-(2,2-dimethylpropanoyl)phenyl]acetic acid
SMILESCC(C)(C)C(=O)c1ccc(CC(=O)O)c(Cl)c1
InChIInChI=1S/C13H15ClO3/c1-13(2,3)12(17)9-5-4-8(7-11(15)16)10(14)6-9/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeySZJNVSPWLYVGKL-UHFFFAOYSA-N
MW254.71 g/mol
LogP3.20
Rot. Bonds3

About 2-[2-chloro-4-(2,2-dimethylpropanoyl)phenyl]acetic acid

2-[2-chloro-4-(2,2-dimethylpropanoyl)phenyl]acetic acid (PubChem CID 54332575) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is 2-[2-chloro-4-(2,2-dimethylpropanoyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-(2,2-dimethylpropanoyl)phenyl]acetic acid
PubChem CID54332575
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Name2-[2-chloro-4-(2,2-dimethylpropanoyl)phenyl]acetic acid
SMILESCC(C)(C)C(=O)c1ccc(CC(=O)O)c(Cl)c1
InChIInChI=1S/C13H15ClO3/c1-13(2,3)12(17)9-5-4-8(7-11(15)16)10(14)6-9/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeySZJNVSPWLYVGKL-UHFFFAOYSA-N
XLogP3.20
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-acetyl-2-chlorophenyl)acetic acid
CID 23106770
2-[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]acetic acid
CID 54413653
1-(4-chloro-3-methylphenyl)-2,2-dimethylpropan-1-one
CID 58252483
2-[2-chloro-4-(1,1-difluoroethyl)phenyl]acetic acid
CID 84698117
3-chloro-4-(ethylaminomethyl)benzoic acid
CID 117219883
4-butyl-3-chlorobenzoic acid
CID 90111981
1-[4-[[bis[[4-(2,2-dimethylpropanoyl)-2-fluorophenyl]methyl]amino]methyl]-3-fluorophenyl]-2,2-dimethylpropan-1-one
CID 54486596
1-(3,4-dichlorophenyl)-2,2-dimethylbutan-1-one
CID 24724058
3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 22027774
1-(2-chloro-4-pyridinyl)-2,2-dimethylpropan-1-one
CID 24723731
2-[2-chloro-4-(2,4,6-trichlorophenyl)phenyl]acetic acid
CID 134622770
3-chloro-4-(2-methylbutylsulfanylmethyl)benzoic acid
CID 107760836

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(2,2-dimethylpropanoyl)phenyl]acetic acid?
The IUPAC name of 2-[2-chloro-4-(2,2-dimethylpropanoyl)phenyl]acetic acid (CID 54332575) is 2-[2-chloro-4-(2,2-dimethylpropanoyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-chloro-4-(2,2-dimethylpropanoyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-chloro-4-(2,2-dimethylpropanoyl)phenyl]acetic acid is CC(C)(C)C(=O)c1ccc(CC(=O)O)c(Cl)c1.
What is the InChIKey of 2-[2-chloro-4-(2,2-dimethylpropanoyl)phenyl]acetic acid?
The InChIKey is SZJNVSPWLYVGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-13(2,3)12(17)9-5-4-8(7-11(15)16)10(14)6-9/h4-6H,7H2,1-3H3,(H,15,16).
What are the key properties of 2-[2-chloro-4-(2,2-dimethylpropanoyl)phenyl]acetic acid?
2-[2-chloro-4-(2,2-dimethylpropanoyl)phenyl]acetic acid has a molecular weight of 254.71 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(2,2-dimethylpropanoyl)phenyl]acetic acid is sourced from PubChem (CID 54332575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).