2-[4-(1-chloro-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid

C13H15ClO5 — CID 134656929

IUPAC2-[4-(1-chloro-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid
SMILESCCOc1cc(C(O)C(=O)O)ccc1C(Cl)C(C)=O
InChIInChI=1S/C13H15ClO5/c1-3-19-10-6-8(12(16)13(17)18)4-5-9(10)11(14)7(2)15/h4-6,11-12,16H,3H2,1-2H3,(H,17,18)
InChIKeyNYEXRLAPFRPCCT-UHFFFAOYSA-N
MW286.71 g/mol
LogP2.07
Rot. Bonds6

About 2-[4-(1-chloro-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid

2-[4-(1-chloro-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid (PubChem CID 134656929) has the molecular formula C13H15ClO5 and a molecular weight of 286.71 g/mol. Its IUPAC name is 2-[4-(1-chloro-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[4-(1-chloro-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid
PubChem CID134656929
Molecular FormulaC13H15ClO5
Molecular Weight286.71 g/mol
Exact Mass286.06
IUPAC Name2-[4-(1-chloro-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid
SMILESCCOc1cc(C(O)C(=O)O)ccc1C(Cl)C(C)=O
InChIInChI=1S/C13H15ClO5/c1-3-19-10-6-8(12(16)13(17)18)4-5-9(10)11(14)7(2)15/h4-6,11-12,16H,3H2,1-2H3,(H,17,18)
InChIKeyNYEXRLAPFRPCCT-UHFFFAOYSA-N
XLogP2.07
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(1-chloro-2-oxopropyl)-4-ethoxyphenyl]-2-hydroxyacetic acid
CID 134656857
2-[3-(1-chloro-2-oxopropyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 134657408
2-[4-(bromomethyl)-3-(1-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656269
2-[4-(3-chloropropanoyl)-3-ethoxyphenyl]-2-hydroxyacetic acid
CID 135740807
1-chloro-1-[2-ethoxy-4-(trifluoromethyl)phenyl]propan-2-one
CID 166640934
2-[4-(3-bromo-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid
CID 134656923
1-chloro-1-(4-ethoxy-3-sulfanylphenyl)propan-2-one
CID 166641869
1-chloro-1-(2,5-diethoxyphenyl)propan-2-one
CID 166641878
1-chloro-1-[3-(chloromethyl)-4-ethoxyphenyl]propan-2-one
CID 131296243
1-(5-bromo-2-ethoxyphenyl)-1-chloropropan-2-one
CID 131321559
2-chloro-2-(3-chloro-4-ethoxyphenyl)acetic acid
CID 82296775
2-[4-(1-chloro-2-oxopropyl)-2-sulfanylphenyl]-2-hydroxyacetic acid
CID 134657586

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-chloro-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[4-(1-chloro-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid (CID 134656929) is 2-[4-(1-chloro-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[4-(1-chloro-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[4-(1-chloro-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid is CCOc1cc(C(O)C(=O)O)ccc1C(Cl)C(C)=O.
What is the InChIKey of 2-[4-(1-chloro-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid?
The InChIKey is NYEXRLAPFRPCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO5/c1-3-19-10-6-8(12(16)13(17)18)4-5-9(10)11(14)7(2)15/h4-6,11-12,16H,3H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-(1-chloro-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid?
2-[4-(1-chloro-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid has a molecular weight of 286.71 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-chloro-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134656929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).