2-[4-(3-chloropropanoyl)-3-ethoxyphenyl]-2-hydroxyacetic acid

C13H15ClO5 — CID 135740807

IUPAC2-[4-(3-chloropropanoyl)-3-ethoxyphenyl]-2-hydroxyacetic acid
SMILESCCOc1cc(C(O)C(=O)O)ccc1C(=O)CCCl
InChIInChI=1S/C13H15ClO5/c1-2-19-11-7-8(12(16)13(17)18)3-4-9(11)10(15)5-6-14/h3-4,7,12,16H,2,5-6H2,1H3,(H,17,18)
InChIKeyRLWPGYPGBXAEJY-UHFFFAOYSA-N
MW286.71 g/mol
LogP2.01
Rot. Bonds7

About 2-[4-(3-chloropropanoyl)-3-ethoxyphenyl]-2-hydroxyacetic acid

2-[4-(3-chloropropanoyl)-3-ethoxyphenyl]-2-hydroxyacetic acid (PubChem CID 135740807) has the molecular formula C13H15ClO5 and a molecular weight of 286.71 g/mol. Its IUPAC name is 2-[4-(3-chloropropanoyl)-3-ethoxyphenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[4-(3-chloropropanoyl)-3-ethoxyphenyl]-2-hydroxyacetic acid
PubChem CID135740807
Molecular FormulaC13H15ClO5
Molecular Weight286.71 g/mol
Exact Mass286.06
IUPAC Name2-[4-(3-chloropropanoyl)-3-ethoxyphenyl]-2-hydroxyacetic acid
SMILESCCOc1cc(C(O)C(=O)O)ccc1C(=O)CCCl
InChIInChI=1S/C13H15ClO5/c1-2-19-11-7-8(12(16)13(17)18)3-4-9(11)10(15)5-6-14/h3-4,7,12,16H,2,5-6H2,1H3,(H,17,18)
InChIKeyRLWPGYPGBXAEJY-UHFFFAOYSA-N
XLogP2.01
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 52.01
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-[4-(1-chloro-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid
CID 134656929
2-[3-(3-chloropropanoyl)-4-formylphenyl]-2-hydroxyacetic acid
CID 134657212
2-[3-(1-chloro-2-oxopropyl)-4-ethoxyphenyl]-2-hydroxyacetic acid
CID 134656857
2-[4-(3-bromo-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid
CID 134656923
2-[2-(3-chloropropanoyl)-5-sulfanylphenyl]-2-hydroxyacetic acid
CID 118825403
2-[2-(3-chloropropanoyl)-4-methylsulfanylphenyl]-2-hydroxyacetic acid
CID 118831083
2-[3-(3-chloropropanoyl)-5-ethylphenyl]-2-hydroxyacetic acid
CID 134655933
2-[2-(3-chloropropanoyl)-4-formylphenyl]-2-hydroxyacetic acid
CID 118814149
2-[3-(3-bromopropanoyl)-4-methylphenyl]-2-hydroxyacetic acid
CID 135741178
1-(4-bromo-3-ethoxyphenyl)-3-chloropropan-1-one
CID 118819069
2-hydroxy-2-(3-methylsulfanyl-4-propanoylphenyl)acetic acid
CID 134657808
2-(3,4-diethoxyphenyl)butanedioic acid
CID 4917876

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloropropanoyl)-3-ethoxyphenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[4-(3-chloropropanoyl)-3-ethoxyphenyl]-2-hydroxyacetic acid (CID 135740807) is 2-[4-(3-chloropropanoyl)-3-ethoxyphenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[4-(3-chloropropanoyl)-3-ethoxyphenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[4-(3-chloropropanoyl)-3-ethoxyphenyl]-2-hydroxyacetic acid is CCOc1cc(C(O)C(=O)O)ccc1C(=O)CCCl.
What is the InChIKey of 2-[4-(3-chloropropanoyl)-3-ethoxyphenyl]-2-hydroxyacetic acid?
The InChIKey is RLWPGYPGBXAEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO5/c1-2-19-11-7-8(12(16)13(17)18)3-4-9(11)10(15)5-6-14/h3-4,7,12,16H,2,5-6H2,1H3,(H,17,18).
What are the key properties of 2-[4-(3-chloropropanoyl)-3-ethoxyphenyl]-2-hydroxyacetic acid?
2-[4-(3-chloropropanoyl)-3-ethoxyphenyl]-2-hydroxyacetic acid has a molecular weight of 286.71 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloropropanoyl)-3-ethoxyphenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 135740807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).