[2-chloro-3-(2-ethoxycarbonyloxyphenyl)propyl] acetate

C14H17ClO5 — CID 10494485

IUPAC[2-chloro-3-(2-ethoxycarbonyloxyphenyl)propyl] acetate
SMILESCCOC(=O)Oc1ccccc1CC(Cl)COC(C)=O
InChIInChI=1S/C14H17ClO5/c1-3-18-14(17)20-13-7-5-4-6-11(13)8-12(15)9-19-10(2)16/h4-7,12H,3,8-9H2,1-2H3
InChIKeyHFFOMEOXCOMOAQ-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.93
Rot. Bonds6

About [2-chloro-3-(2-ethoxycarbonyloxyphenyl)propyl] acetate

[2-chloro-3-(2-ethoxycarbonyloxyphenyl)propyl] acetate (PubChem CID 10494485) has the molecular formula C14H17ClO5 and a molecular weight of 300.74 g/mol. Its IUPAC name is [2-chloro-3-(2-ethoxycarbonyloxyphenyl)propyl] acetate.

Molecular Properties

Compound Name[2-chloro-3-(2-ethoxycarbonyloxyphenyl)propyl] acetate
PubChem CID10494485
Molecular FormulaC14H17ClO5
Molecular Weight300.74 g/mol
Exact Mass300.08
IUPAC Name[2-chloro-3-(2-ethoxycarbonyloxyphenyl)propyl] acetate
SMILESCCOC(=O)Oc1ccccc1CC(Cl)COC(C)=O
InChIInChI=1S/C14H17ClO5/c1-3-18-14(17)20-13-7-5-4-6-11(13)8-12(15)9-19-10(2)16/h4-7,12H,3,8-9H2,1-2H3
InChIKeyHFFOMEOXCOMOAQ-UHFFFAOYSA-N
XLogP2.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(2-ethoxycarbonyloxyphenyl)propyl] acetate?
The IUPAC name of [2-chloro-3-(2-ethoxycarbonyloxyphenyl)propyl] acetate (CID 10494485) is [2-chloro-3-(2-ethoxycarbonyloxyphenyl)propyl] acetate.
What is the SMILES notation for [2-chloro-3-(2-ethoxycarbonyloxyphenyl)propyl] acetate?
The canonical SMILES for [2-chloro-3-(2-ethoxycarbonyloxyphenyl)propyl] acetate is CCOC(=O)Oc1ccccc1CC(Cl)COC(C)=O.
What is the InChIKey of [2-chloro-3-(2-ethoxycarbonyloxyphenyl)propyl] acetate?
The InChIKey is HFFOMEOXCOMOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO5/c1-3-18-14(17)20-13-7-5-4-6-11(13)8-12(15)9-19-10(2)16/h4-7,12H,3,8-9H2,1-2H3.
What are the key properties of [2-chloro-3-(2-ethoxycarbonyloxyphenyl)propyl] acetate?
[2-chloro-3-(2-ethoxycarbonyloxyphenyl)propyl] acetate has a molecular weight of 300.74 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(2-ethoxycarbonyloxyphenyl)propyl] acetate is sourced from PubChem (CID 10494485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).