ethyl 3-(3-chloroprop-1-enyl)benzoate

C12H13ClO2 — CID 169477820

IUPACethyl 3-(3-chloroprop-1-enyl)benzoate
SMILESCCOC(=O)c1cccc(C=CCCl)c1
InChIInChI=1S/C12H13ClO2/c1-2-15-12(14)11-7-3-5-10(9-11)6-4-8-13/h3-7,9H,2,8H2,1H3
InChIKeyUNDWMDBHWGBCMC-UHFFFAOYSA-N
MW224.69 g/mol
LogP3.12
Rot. Bonds4

About ethyl 3-(3-chloroprop-1-enyl)benzoate

ethyl 3-(3-chloroprop-1-enyl)benzoate (PubChem CID 169477820) has the molecular formula C12H13ClO2 and a molecular weight of 224.69 g/mol. Its IUPAC name is ethyl 3-(3-chloroprop-1-enyl)benzoate.

Molecular Properties

Compound Nameethyl 3-(3-chloroprop-1-enyl)benzoate
PubChem CID169477820
Molecular FormulaC12H13ClO2
Molecular Weight224.69 g/mol
Exact Mass224.06
IUPAC Nameethyl 3-(3-chloroprop-1-enyl)benzoate
SMILESCCOC(=O)c1cccc(C=CCCl)c1
InChIInChI=1S/C12H13ClO2/c1-2-15-12(14)11-7-3-5-10(9-11)6-4-8-13/h3-7,9H,2,8H2,1H3
InChIKeyUNDWMDBHWGBCMC-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-sulfanylbut-1-enyl)benzoate
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diethyl benzene-1,3-dicarboxylate
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ethyl 3-acetylbenzoate
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ethyl 3-(125I)iodobenzoate
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(Z)-3-(3-ethoxycarbonylphenyl)-2-phenylprop-2-enoic acid
CID 70571003
methyl 3-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 54092134
methyl 3-(4-aminobut-1-enyl)benzoate
CID 170487184
tert-butyl 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate
CID 86585772
chloroethane;ethyl benzoate
CID 91175503
ethyl 3-(1-hydroxy-3-oxobut-1-enyl)benzoate
CID 69381878

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chloroprop-1-enyl)benzoate?
The IUPAC name of ethyl 3-(3-chloroprop-1-enyl)benzoate (CID 169477820) is ethyl 3-(3-chloroprop-1-enyl)benzoate.
What is the SMILES notation for ethyl 3-(3-chloroprop-1-enyl)benzoate?
The canonical SMILES for ethyl 3-(3-chloroprop-1-enyl)benzoate is CCOC(=O)c1cccc(C=CCCl)c1.
What is the InChIKey of ethyl 3-(3-chloroprop-1-enyl)benzoate?
The InChIKey is UNDWMDBHWGBCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO2/c1-2-15-12(14)11-7-3-5-10(9-11)6-4-8-13/h3-7,9H,2,8H2,1H3.
What are the key properties of ethyl 3-(3-chloroprop-1-enyl)benzoate?
ethyl 3-(3-chloroprop-1-enyl)benzoate has a molecular weight of 224.69 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chloroprop-1-enyl)benzoate is sourced from PubChem (CID 169477820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).