2-[4-(3-chloropropanoyl)phenyl]acetate

C11H10ClO3- — CID 18790618

IUPAC2-[4-(3-chloropropanoyl)phenyl]acetate
SMILESO=C([O-])Cc1ccc(C(=O)CCCl)cc1
InChIInChI=1S/C11H11ClO3/c12-6-5-10(13)9-3-1-8(2-4-9)7-11(14)15/h1-4H,5-7H2,(H,14,15)/p-1
InChIKeyOZRDDUVDEJKRPN-UHFFFAOYSA-M
MW225.65 g/mol
LogP0.79
Rot. Bonds5

About 2-[4-(3-chloropropanoyl)phenyl]acetate

2-[4-(3-chloropropanoyl)phenyl]acetate (PubChem CID 18790618) has the molecular formula C11H10ClO3- and a molecular weight of 225.65 g/mol. Its IUPAC name is 2-[4-(3-chloropropanoyl)phenyl]acetate.

Molecular Properties

Compound Name2-[4-(3-chloropropanoyl)phenyl]acetate
PubChem CID18790618
Molecular FormulaC11H10ClO3-
Molecular Weight225.65 g/mol
Exact Mass225.03
IUPAC Name2-[4-(3-chloropropanoyl)phenyl]acetate
SMILESO=C([O-])Cc1ccc(C(=O)CCCl)cc1
InChIInChI=1S/C11H11ClO3/c12-6-5-10(13)9-3-1-8(2-4-9)7-11(14)15/h1-4H,5-7H2,(H,14,15)/p-1
InChIKeyOZRDDUVDEJKRPN-UHFFFAOYSA-M
XLogP0.79
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.65
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloropropanoyl)phenyl]acetate?
The IUPAC name of 2-[4-(3-chloropropanoyl)phenyl]acetate (CID 18790618) is 2-[4-(3-chloropropanoyl)phenyl]acetate.
What is the SMILES notation for 2-[4-(3-chloropropanoyl)phenyl]acetate?
The canonical SMILES for 2-[4-(3-chloropropanoyl)phenyl]acetate is O=C([O-])Cc1ccc(C(=O)CCCl)cc1.
What is the InChIKey of 2-[4-(3-chloropropanoyl)phenyl]acetate?
The InChIKey is OZRDDUVDEJKRPN-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11ClO3/c12-6-5-10(13)9-3-1-8(2-4-9)7-11(14)15/h1-4H,5-7H2,(H,14,15)/p-1.
What are the key properties of 2-[4-(3-chloropropanoyl)phenyl]acetate?
2-[4-(3-chloropropanoyl)phenyl]acetate has a molecular weight of 225.65 g/mol, XLogP of 0.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloropropanoyl)phenyl]acetate is sourced from PubChem (CID 18790618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).