(3-chloro-2-oxo-1-phenylpropyl) formate

C10H9ClO3 — CID 173431233

IUPAC(3-chloro-2-oxo-1-phenylpropyl) formate
SMILESO=COC(C(=O)CCl)c1ccccc1
InChIInChI=1S/C10H9ClO3/c11-6-9(13)10(14-7-12)8-4-2-1-3-5-8/h1-5,7,10H,6H2
InChIKeyPFUFGOBLOFZEAL-UHFFFAOYSA-N
MW212.63 g/mol
LogP1.71
Rot. Bonds5

About (3-chloro-2-oxo-1-phenylpropyl) formate

(3-chloro-2-oxo-1-phenylpropyl) formate (PubChem CID 173431233) has the molecular formula C10H9ClO3 and a molecular weight of 212.63 g/mol. Its IUPAC name is (3-chloro-2-oxo-1-phenylpropyl) formate.

Molecular Properties

Compound Name(3-chloro-2-oxo-1-phenylpropyl) formate
PubChem CID173431233
Molecular FormulaC10H9ClO3
Molecular Weight212.63 g/mol
Exact Mass212.02
IUPAC Name(3-chloro-2-oxo-1-phenylpropyl) formate
SMILESO=COC(C(=O)CCl)c1ccccc1
InChIInChI=1S/C10H9ClO3/c11-6-9(13)10(14-7-12)8-4-2-1-3-5-8/h1-5,7,10H,6H2
InChIKeyPFUFGOBLOFZEAL-UHFFFAOYSA-N
XLogP1.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.63
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-oxo-1-phenylpropyl) formate?
The IUPAC name of (3-chloro-2-oxo-1-phenylpropyl) formate (CID 173431233) is (3-chloro-2-oxo-1-phenylpropyl) formate.
What is the SMILES notation for (3-chloro-2-oxo-1-phenylpropyl) formate?
The canonical SMILES for (3-chloro-2-oxo-1-phenylpropyl) formate is O=COC(C(=O)CCl)c1ccccc1.
What is the InChIKey of (3-chloro-2-oxo-1-phenylpropyl) formate?
The InChIKey is PFUFGOBLOFZEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO3/c11-6-9(13)10(14-7-12)8-4-2-1-3-5-8/h1-5,7,10H,6H2.
What are the key properties of (3-chloro-2-oxo-1-phenylpropyl) formate?
(3-chloro-2-oxo-1-phenylpropyl) formate has a molecular weight of 212.63 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-oxo-1-phenylpropyl) formate is sourced from PubChem (CID 173431233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).