propan-2-yl 3-(2-chlorophenyl)propanoate

C12H15ClO2 — CID 78907869

IUPACpropan-2-yl 3-(2-chlorophenyl)propanoate
SMILESCC(C)OC(=O)CCc1ccccc1Cl
InChIInChI=1S/C12H15ClO2/c1-9(2)15-12(14)8-7-10-5-3-4-6-11(10)13/h3-6,9H,7-8H2,1-2H3
InChIKeyJQPCTNZSKJGTLD-UHFFFAOYSA-N
MW226.70 g/mol
LogP3.22
Rot. Bonds4

About propan-2-yl 3-(2-chlorophenyl)propanoate

propan-2-yl 3-(2-chlorophenyl)propanoate (PubChem CID 78907869) has the molecular formula C12H15ClO2 and a molecular weight of 226.70 g/mol. Its IUPAC name is propan-2-yl 3-(2-chlorophenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(2-chlorophenyl)propanoate
PubChem CID78907869
Molecular FormulaC12H15ClO2
Molecular Weight226.70 g/mol
Exact Mass226.08
IUPAC Namepropan-2-yl 3-(2-chlorophenyl)propanoate
SMILESCC(C)OC(=O)CCc1ccccc1Cl
InChIInChI=1S/C12H15ClO2/c1-9(2)15-12(14)8-7-10-5-3-4-6-11(10)13/h3-6,9H,7-8H2,1-2H3
InChIKeyJQPCTNZSKJGTLD-UHFFFAOYSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.70
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(2-chlorophenyl)propanoate?
The IUPAC name of propan-2-yl 3-(2-chlorophenyl)propanoate (CID 78907869) is propan-2-yl 3-(2-chlorophenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-(2-chlorophenyl)propanoate?
The canonical SMILES for propan-2-yl 3-(2-chlorophenyl)propanoate is CC(C)OC(=O)CCc1ccccc1Cl.
What is the InChIKey of propan-2-yl 3-(2-chlorophenyl)propanoate?
The InChIKey is JQPCTNZSKJGTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2/c1-9(2)15-12(14)8-7-10-5-3-4-6-11(10)13/h3-6,9H,7-8H2,1-2H3.
What are the key properties of propan-2-yl 3-(2-chlorophenyl)propanoate?
propan-2-yl 3-(2-chlorophenyl)propanoate has a molecular weight of 226.70 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(2-chlorophenyl)propanoate is sourced from PubChem (CID 78907869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).