2-[3-(3-chloropropanoyl)-5-ethylphenyl]-2-hydroxyacetic acid

C13H15ClO4 — CID 134655933

IUPAC2-[3-(3-chloropropanoyl)-5-ethylphenyl]-2-hydroxyacetic acid
SMILESCCc1cc(C(=O)CCCl)cc(C(O)C(=O)O)c1
InChIInChI=1S/C13H15ClO4/c1-2-8-5-9(11(15)3-4-14)7-10(6-8)12(16)13(17)18/h5-7,12,16H,2-4H2,1H3,(H,17,18)
InChIKeyVVRDHUAHXFDYJE-UHFFFAOYSA-N
MW270.71 g/mol
LogP2.18
Rot. Bonds6

About 2-[3-(3-chloropropanoyl)-5-ethylphenyl]-2-hydroxyacetic acid

2-[3-(3-chloropropanoyl)-5-ethylphenyl]-2-hydroxyacetic acid (PubChem CID 134655933) has the molecular formula C13H15ClO4 and a molecular weight of 270.71 g/mol. Its IUPAC name is 2-[3-(3-chloropropanoyl)-5-ethylphenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[3-(3-chloropropanoyl)-5-ethylphenyl]-2-hydroxyacetic acid
PubChem CID134655933
Molecular FormulaC13H15ClO4
Molecular Weight270.71 g/mol
Exact Mass270.07
IUPAC Name2-[3-(3-chloropropanoyl)-5-ethylphenyl]-2-hydroxyacetic acid
SMILESCCc1cc(C(=O)CCCl)cc(C(O)C(=O)O)c1
InChIInChI=1S/C13H15ClO4/c1-2-8-5-9(11(15)3-4-14)7-10(6-8)12(16)13(17)18/h5-7,12,16H,2-4H2,1H3,(H,17,18)
InChIKeyVVRDHUAHXFDYJE-UHFFFAOYSA-N
XLogP2.18
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.71
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-chloro-5-(3-chloropropanoyl)phenyl]-2-hydroxyacetic acid
CID 134656340
2-[3-(3-chloropropanoyl)-5-sulfanylphenyl]-2-hydroxyacetic acid
CID 134657560
2-(3-chloro-5-ethylphenyl)-2-hydroxyacetic acid
CID 117305915
2-(3-ethyl-5-hydroxyphenyl)-2-hydroxyacetic acid
CID 117286015
3-chloro-1-(2,4,6-triethylphenyl)propan-1-one
CID 104645894
2-[3-bromo-5-(3-bromopropanoyl)phenyl]-2-hydroxyacetic acid
CID 134656150
2-[3-(3-bromopropanoyl)-5-methylphenyl]-2-hydroxyacetic acid
CID 134657720
1-[3,5-bis(difluoromethyl)phenyl]-3-chloropropan-1-one
CID 118813258
2-hydroxy-2-(3-iodo-5-propanoylphenyl)acetic acid
CID 134657433
ethyl 3-(3-chloropropanoyl)-5-(difluoromethyl)benzoate
CID 134641825
2-[4-(3-chloropropanoyl)-3-ethoxyphenyl]-2-hydroxyacetic acid
CID 135740807
2-[3-ethoxycarbonyl-5-(3-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134644882

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chloropropanoyl)-5-ethylphenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[3-(3-chloropropanoyl)-5-ethylphenyl]-2-hydroxyacetic acid (CID 134655933) is 2-[3-(3-chloropropanoyl)-5-ethylphenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[3-(3-chloropropanoyl)-5-ethylphenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[3-(3-chloropropanoyl)-5-ethylphenyl]-2-hydroxyacetic acid is CCc1cc(C(=O)CCCl)cc(C(O)C(=O)O)c1.
What is the InChIKey of 2-[3-(3-chloropropanoyl)-5-ethylphenyl]-2-hydroxyacetic acid?
The InChIKey is VVRDHUAHXFDYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO4/c1-2-8-5-9(11(15)3-4-14)7-10(6-8)12(16)13(17)18/h5-7,12,16H,2-4H2,1H3,(H,17,18).
What are the key properties of 2-[3-(3-chloropropanoyl)-5-ethylphenyl]-2-hydroxyacetic acid?
2-[3-(3-chloropropanoyl)-5-ethylphenyl]-2-hydroxyacetic acid has a molecular weight of 270.71 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chloropropanoyl)-5-ethylphenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134655933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).