methyl 2-(4-chlorobut-2-enoxy)benzoate

C12H13ClO3 — CID 77051271

IUPACmethyl 2-(4-chlorobut-2-enoxy)benzoate
SMILESCOC(=O)c1ccccc1OCC=CCCl
InChIInChI=1S/C12H13ClO3/c1-15-12(14)10-6-2-3-7-11(10)16-9-5-4-8-13/h2-7H,8-9H2,1H3
InChIKeyGDNFPRIZWSKRSE-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.65
Rot. Bonds5

About methyl 2-(4-chlorobut-2-enoxy)benzoate

methyl 2-(4-chlorobut-2-enoxy)benzoate (PubChem CID 77051271) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is methyl 2-(4-chlorobut-2-enoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-(4-chlorobut-2-enoxy)benzoate
PubChem CID77051271
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Namemethyl 2-(4-chlorobut-2-enoxy)benzoate
SMILESCOC(=O)c1ccccc1OCC=CCCl
InChIInChI=1S/C12H13ClO3/c1-15-12(14)10-6-2-3-7-11(10)16-9-5-4-8-13/h2-7H,8-9H2,1H3
InChIKeyGDNFPRIZWSKRSE-UHFFFAOYSA-N
XLogP2.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.65
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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Related Compounds

methyl 2-(4-methoxybut-2-enoxy)benzoate
CID 54063780
1-[2-[(Z)-4-chlorobut-2-enoxy]phenyl]ethanone
CID 67710478
methyl 3-(4-chlorobut-2-enoxy)naphthalene-2-carboxylate
CID 77051609
methyl 2-(6-chlorohexoxy)benzoate
CID 55053094
methyl 2-[2-[2-(2-methoxycarbonylphenoxy)ethoxy]ethoxy]benzoate
CID 15209322
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
methyl 2-(2-aminoethoxy)benzoate
CID 14273287
methyl 2-[2-(2-methoxyethoxy)ethoxy]benzoate
CID 102383086
N-[(E)-4-chlorobut-2-enyl]-2-ethoxybenzamide
CID 81430637
ethane;methyl 2-methoxybenzoate
CID 178037044
methyl 2-(4-bromobutoxy)benzoate
CID 11066070
1-(4-chlorobut-2-enoxy)-2-iodobenzene
CID 77051500

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorobut-2-enoxy)benzoate?
The IUPAC name of methyl 2-(4-chlorobut-2-enoxy)benzoate (CID 77051271) is methyl 2-(4-chlorobut-2-enoxy)benzoate.
What is the SMILES notation for methyl 2-(4-chlorobut-2-enoxy)benzoate?
The canonical SMILES for methyl 2-(4-chlorobut-2-enoxy)benzoate is COC(=O)c1ccccc1OCC=CCCl.
What is the InChIKey of methyl 2-(4-chlorobut-2-enoxy)benzoate?
The InChIKey is GDNFPRIZWSKRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-15-12(14)10-6-2-3-7-11(10)16-9-5-4-8-13/h2-7H,8-9H2,1H3.
What are the key properties of methyl 2-(4-chlorobut-2-enoxy)benzoate?
methyl 2-(4-chlorobut-2-enoxy)benzoate has a molecular weight of 240.69 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorobut-2-enoxy)benzoate is sourced from PubChem (CID 77051271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).