2-[5-(chloromethyl)-2-(1-chloro-2-oxopropyl)phenyl]acetic acid

C12H12Cl2O3 — CID 170837532

IUPAC2-[5-(chloromethyl)-2-(1-chloro-2-oxopropyl)phenyl]acetic acid
SMILESCC(=O)C(Cl)c1ccc(CCl)cc1CC(=O)O
InChIInChI=1S/C12H12Cl2O3/c1-7(15)12(14)10-3-2-8(6-13)4-9(10)5-11(16)17/h2-4,12H,5-6H2,1H3,(H,16,17)
InChIKeyBFFMCRFJZYZJPG-UHFFFAOYSA-N
MW275.13 g/mol
LogP2.92
Rot. Bonds5

About 2-[5-(chloromethyl)-2-(1-chloro-2-oxopropyl)phenyl]acetic acid

2-[5-(chloromethyl)-2-(1-chloro-2-oxopropyl)phenyl]acetic acid (PubChem CID 170837532) has the molecular formula C12H12Cl2O3 and a molecular weight of 275.13 g/mol. Its IUPAC name is 2-[5-(chloromethyl)-2-(1-chloro-2-oxopropyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[5-(chloromethyl)-2-(1-chloro-2-oxopropyl)phenyl]acetic acid
PubChem CID170837532
Molecular FormulaC12H12Cl2O3
Molecular Weight275.13 g/mol
Exact Mass274.02
IUPAC Name2-[5-(chloromethyl)-2-(1-chloro-2-oxopropyl)phenyl]acetic acid
SMILESCC(=O)C(Cl)c1ccc(CCl)cc1CC(=O)O
InChIInChI=1S/C12H12Cl2O3/c1-7(15)12(14)10-3-2-8(6-13)4-9(10)5-11(16)17/h2-4,12H,5-6H2,1H3,(H,16,17)
InChIKeyBFFMCRFJZYZJPG-UHFFFAOYSA-N
XLogP2.92
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.13
LogP ≤ 52.92
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

5-(chloromethyl)-2-(1-chloro-2-oxopropyl)benzoic acid
CID 131357297
1-chloro-1-[4-(chloromethyl)-2-iodophenyl]propan-2-one
CID 130783196
1-[2-amino-5-(chloromethyl)phenyl]-1-chloropropan-2-one
CID 131168225
1-[4-amino-2-(chloromethyl)phenyl]-1-chloropropan-2-one
CID 118804167
2-[2-(1-chloro-2-oxopropyl)phenyl]acetic acid
CID 131474693
2-[2-(1-bromo-2-oxopropyl)-5-ethylphenyl]acetic acid
CID 170837279
1-(4-bromo-2-ethylphenyl)-1-chloropropan-2-one
CID 131028955
1-[2-(bromomethyl)-4-hydroxyphenyl]-1-chloropropan-2-one
CID 131117385
1-[2-amino-4-(chloromethyl)phenyl]-1-bromopropan-2-one
CID 118849185
1-bromo-1-[2-bromo-5-(chloromethyl)phenyl]propan-2-one
CID 130882892
2-[2-(1-chloro-2-oxopropyl)-5-(cyanomethyl)phenyl]-2-hydroxyacetic acid
CID 170837514
2-[2-(1-chloro-2-oxopropyl)-6-iodophenyl]acetic acid
CID 131265388

Frequently Asked Questions

What is the IUPAC name of 2-[5-(chloromethyl)-2-(1-chloro-2-oxopropyl)phenyl]acetic acid?
The IUPAC name of 2-[5-(chloromethyl)-2-(1-chloro-2-oxopropyl)phenyl]acetic acid (CID 170837532) is 2-[5-(chloromethyl)-2-(1-chloro-2-oxopropyl)phenyl]acetic acid.
What is the SMILES notation for 2-[5-(chloromethyl)-2-(1-chloro-2-oxopropyl)phenyl]acetic acid?
The canonical SMILES for 2-[5-(chloromethyl)-2-(1-chloro-2-oxopropyl)phenyl]acetic acid is CC(=O)C(Cl)c1ccc(CCl)cc1CC(=O)O.
What is the InChIKey of 2-[5-(chloromethyl)-2-(1-chloro-2-oxopropyl)phenyl]acetic acid?
The InChIKey is BFFMCRFJZYZJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O3/c1-7(15)12(14)10-3-2-8(6-13)4-9(10)5-11(16)17/h2-4,12H,5-6H2,1H3,(H,16,17).
What are the key properties of 2-[5-(chloromethyl)-2-(1-chloro-2-oxopropyl)phenyl]acetic acid?
2-[5-(chloromethyl)-2-(1-chloro-2-oxopropyl)phenyl]acetic acid has a molecular weight of 275.13 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(chloromethyl)-2-(1-chloro-2-oxopropyl)phenyl]acetic acid is sourced from PubChem (CID 170837532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).