(3-chloro-3-oxo-2-phenylpropyl) propanoate

C12H13ClO3 — CID 150567545

IUPAC(3-chloro-3-oxo-2-phenylpropyl) propanoate
SMILESCCC(=O)OCC(C(=O)Cl)c1ccccc1
InChIInChI=1S/C12H13ClO3/c1-2-11(14)16-8-10(12(13)15)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKeyILDKDLKAINQGTL-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.49
Rot. Bonds5

About (3-chloro-3-oxo-2-phenylpropyl) propanoate

(3-chloro-3-oxo-2-phenylpropyl) propanoate (PubChem CID 150567545) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is (3-chloro-3-oxo-2-phenylpropyl) propanoate.

Molecular Properties

Compound Name(3-chloro-3-oxo-2-phenylpropyl) propanoate
PubChem CID150567545
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Name(3-chloro-3-oxo-2-phenylpropyl) propanoate
SMILESCCC(=O)OCC(C(=O)Cl)c1ccccc1
InChIInChI=1S/C12H13ClO3/c1-2-11(14)16-8-10(12(13)15)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKeyILDKDLKAINQGTL-UHFFFAOYSA-N
XLogP2.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 4-chloro-4-oxo-3-phenylbutanoate
CID 174639853
[(2R)-2-hydroxy-2-phenylethyl] propanoate
CID 10442612
carbonochloridoyl 2-phenylbutanoate
CID 88710388
2-phenyloctadecanoyl chloride
CID 154195260
[4,6-bis[[(2R)-2-phenylbutanoyl]oxy]-1,3,5-triazin-2-yl] (2R)-2-phenylbutanoate
CID 16663730
(3,3-diphenylpropanoylamino) propanoate
CID 174383570
amino 2-phenylbutanoate
CID 21430295
2-propoxypropyl propanoate;toluene
CID 145115506
(2R)-2-phenylbutanamide
CID 139147476
ethyl (2S)-3-amino-2-phenylpropanoate
CID 848661
ethyl 2-phenylbutanoate;sulfane
CID 174662373
aminomethyl 2-phenylbutanoate
CID 175260963

Frequently Asked Questions

What is the IUPAC name of (3-chloro-3-oxo-2-phenylpropyl) propanoate?
The IUPAC name of (3-chloro-3-oxo-2-phenylpropyl) propanoate (CID 150567545) is (3-chloro-3-oxo-2-phenylpropyl) propanoate.
What is the SMILES notation for (3-chloro-3-oxo-2-phenylpropyl) propanoate?
The canonical SMILES for (3-chloro-3-oxo-2-phenylpropyl) propanoate is CCC(=O)OCC(C(=O)Cl)c1ccccc1.
What is the InChIKey of (3-chloro-3-oxo-2-phenylpropyl) propanoate?
The InChIKey is ILDKDLKAINQGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-2-11(14)16-8-10(12(13)15)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3.
What are the key properties of (3-chloro-3-oxo-2-phenylpropyl) propanoate?
(3-chloro-3-oxo-2-phenylpropyl) propanoate has a molecular weight of 240.69 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-3-oxo-2-phenylpropyl) propanoate is sourced from PubChem (CID 150567545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).