2-[2-chloro-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid

C13H15ClO5 — CID 119021094

IUPAC2-[2-chloro-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESCCOC(=O)CCc1cccc(C(O)C(=O)O)c1Cl
InChIInChI=1S/C13H15ClO5/c1-2-19-10(15)7-6-8-4-3-5-9(11(8)14)12(16)13(17)18/h3-5,12,16H,2,6-7H2,1H3,(H,17,18)
InChIKeyOFQIBWQTZFNVNB-UHFFFAOYSA-N
MW286.71 g/mol
LogP1.95
Rot. Bonds6

About 2-[2-chloro-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid

2-[2-chloro-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid (PubChem CID 119021094) has the molecular formula C13H15ClO5 and a molecular weight of 286.71 g/mol. Its IUPAC name is 2-[2-chloro-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-chloro-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
PubChem CID119021094
Molecular FormulaC13H15ClO5
Molecular Weight286.71 g/mol
Exact Mass286.06
IUPAC Name2-[2-chloro-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
SMILESCCOC(=O)CCc1cccc(C(O)C(=O)O)c1Cl
InChIInChI=1S/C13H15ClO5/c1-2-19-10(15)7-6-8-4-3-5-9(11(8)14)12(16)13(17)18/h3-5,12,16H,2,6-7H2,1H3,(H,17,18)
InChIKeyOFQIBWQTZFNVNB-UHFFFAOYSA-N
XLogP1.95
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 ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-amino-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118825025
2-[3-(3-ethoxy-3-oxopropyl)-2-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 134657324
2-[2-(3-ethoxy-3-oxopropyl)-6-fluorophenyl]-2-hydroxyacetic acid
CID 118847911
2-[2-chloro-3-(3-chloropropyl)phenyl]-2-hydroxyacetic acid
CID 119007903
2-[4-(chloromethyl)-2-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 118801741
(2-ethoxy-2-oxoethyl) 3-(2,3-dichlorophenyl)propanoate
CID 78877457
2-[2-(3-ethoxy-3-oxopropyl)-4-formylphenyl]-2-hydroxyacetic acid
CID 118814100
2-[3-(3-bromopropyl)-2-chlorophenyl]-2-hydroxyacetic acid
CID 134656304
2-[4-(3-ethoxy-3-oxopropyl)-3-ethylphenyl]-2-hydroxyacetic acid
CID 134656949
2-[3-ethyl-2-(3-methoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656954
2-[2-(3-ethoxy-3-oxopropyl)-6-methylphenyl]acetic acid
CID 134614862
2-[2-ethoxycarbonyl-3-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134644881

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-chloro-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid (CID 119021094) is 2-[2-chloro-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-chloro-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-chloro-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid is CCOC(=O)CCc1cccc(C(O)C(=O)O)c1Cl.
What is the InChIKey of 2-[2-chloro-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid?
The InChIKey is OFQIBWQTZFNVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO5/c1-2-19-10(15)7-6-8-4-3-5-9(11(8)14)12(16)13(17)18/h3-5,12,16H,2,6-7H2,1H3,(H,17,18).
What are the key properties of 2-[2-chloro-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid?
2-[2-chloro-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid has a molecular weight of 286.71 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3-(3-ethoxy-3-oxopropyl)phenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 119021094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).