ethyl 4-[2-(chloromethyl)prop-2-enoxy]benzoate

C13H15ClO3 — CID 103066145

IUPACethyl 4-[2-(chloromethyl)prop-2-enoxy]benzoate
SMILESC=C(CCl)COc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C13H15ClO3/c1-3-16-13(15)11-4-6-12(7-5-11)17-9-10(2)8-14/h4-7H,2-3,8-9H2,1H3
InChIKeyBCEMKOKRTQGYDM-UHFFFAOYSA-N
MW254.71 g/mol
LogP3.04
Rot. Bonds6

About ethyl 4-[2-(chloromethyl)prop-2-enoxy]benzoate

ethyl 4-[2-(chloromethyl)prop-2-enoxy]benzoate (PubChem CID 103066145) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is ethyl 4-[2-(chloromethyl)prop-2-enoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(chloromethyl)prop-2-enoxy]benzoate
PubChem CID103066145
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Nameethyl 4-[2-(chloromethyl)prop-2-enoxy]benzoate
SMILESC=C(CCl)COc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C13H15ClO3/c1-3-16-13(15)11-4-6-12(7-5-11)17-9-10(2)8-14/h4-7H,2-3,8-9H2,1H3
InChIKeyBCEMKOKRTQGYDM-UHFFFAOYSA-N
XLogP3.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(chloromethyl)prop-2-enoxy]benzoate?
The IUPAC name of ethyl 4-[2-(chloromethyl)prop-2-enoxy]benzoate (CID 103066145) is ethyl 4-[2-(chloromethyl)prop-2-enoxy]benzoate.
What is the SMILES notation for ethyl 4-[2-(chloromethyl)prop-2-enoxy]benzoate?
The canonical SMILES for ethyl 4-[2-(chloromethyl)prop-2-enoxy]benzoate is C=C(CCl)COc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[2-(chloromethyl)prop-2-enoxy]benzoate?
The InChIKey is BCEMKOKRTQGYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-3-16-13(15)11-4-6-12(7-5-11)17-9-10(2)8-14/h4-7H,2-3,8-9H2,1H3.
What are the key properties of ethyl 4-[2-(chloromethyl)prop-2-enoxy]benzoate?
ethyl 4-[2-(chloromethyl)prop-2-enoxy]benzoate has a molecular weight of 254.71 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(chloromethyl)prop-2-enoxy]benzoate is sourced from PubChem (CID 103066145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).