methyl 2-acetyloxy-3-(3-chlorophenyl)propanoate

C12H13ClO4 — CID 135063974

IUPACmethyl 2-acetyloxy-3-(3-chlorophenyl)propanoate
SMILESCOC(=O)C(Cc1cccc(Cl)c1)OC(C)=O
InChIInChI=1S/C12H13ClO4/c1-8(14)17-11(12(15)16-2)7-9-4-3-5-10(13)6-9/h3-6,11H,7H2,1-2H3
InChIKeyXGLUUTRGEMMLGZ-UHFFFAOYSA-N
MW256.69 g/mol
LogP1.99
Rot. Bonds4

About methyl 2-acetyloxy-3-(3-chlorophenyl)propanoate

methyl 2-acetyloxy-3-(3-chlorophenyl)propanoate (PubChem CID 135063974) has the molecular formula C12H13ClO4 and a molecular weight of 256.69 g/mol. Its IUPAC name is methyl 2-acetyloxy-3-(3-chlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-acetyloxy-3-(3-chlorophenyl)propanoate
PubChem CID135063974
Molecular FormulaC12H13ClO4
Molecular Weight256.69 g/mol
Exact Mass256.05
IUPAC Namemethyl 2-acetyloxy-3-(3-chlorophenyl)propanoate
SMILESCOC(=O)C(Cc1cccc(Cl)c1)OC(C)=O
InChIInChI=1S/C12H13ClO4/c1-8(14)17-11(12(15)16-2)7-9-4-3-5-10(13)6-9/h3-6,11H,7H2,1-2H3
InChIKeyXGLUUTRGEMMLGZ-UHFFFAOYSA-N
XLogP1.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloxy-3-(3-chlorophenyl)propanoate?
The IUPAC name of methyl 2-acetyloxy-3-(3-chlorophenyl)propanoate (CID 135063974) is methyl 2-acetyloxy-3-(3-chlorophenyl)propanoate.
What is the SMILES notation for methyl 2-acetyloxy-3-(3-chlorophenyl)propanoate?
The canonical SMILES for methyl 2-acetyloxy-3-(3-chlorophenyl)propanoate is COC(=O)C(Cc1cccc(Cl)c1)OC(C)=O.
What is the InChIKey of methyl 2-acetyloxy-3-(3-chlorophenyl)propanoate?
The InChIKey is XGLUUTRGEMMLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-8(14)17-11(12(15)16-2)7-9-4-3-5-10(13)6-9/h3-6,11H,7H2,1-2H3.
What are the key properties of methyl 2-acetyloxy-3-(3-chlorophenyl)propanoate?
methyl 2-acetyloxy-3-(3-chlorophenyl)propanoate has a molecular weight of 256.69 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxy-3-(3-chlorophenyl)propanoate is sourced from PubChem (CID 135063974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).