[3-(chloromethyl)oxiran-2-yl]methyl 4-ethenylbenzoate

C13H13ClO3 — CID 88663758

IUPAC[3-(chloromethyl)oxiran-2-yl]methyl 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OCC2OC2CCl)cc1
InChIInChI=1S/C13H13ClO3/c1-2-9-3-5-10(6-4-9)13(15)16-8-12-11(7-14)17-12/h2-6,11-12H,1,7-8H2
InChIKeyKFFJNSYGALXIRV-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.49
Rot. Bonds5

About [3-(chloromethyl)oxiran-2-yl]methyl 4-ethenylbenzoate

[3-(chloromethyl)oxiran-2-yl]methyl 4-ethenylbenzoate (PubChem CID 88663758) has the molecular formula C13H13ClO3 and a molecular weight of 252.70 g/mol. Its IUPAC name is [3-(chloromethyl)oxiran-2-yl]methyl 4-ethenylbenzoate.

Molecular Properties

Compound Name[3-(chloromethyl)oxiran-2-yl]methyl 4-ethenylbenzoate
PubChem CID88663758
Molecular FormulaC13H13ClO3
Molecular Weight252.70 g/mol
Exact Mass252.06
IUPAC Name[3-(chloromethyl)oxiran-2-yl]methyl 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OCC2OC2CCl)cc1
InChIInChI=1S/C13H13ClO3/c1-2-9-3-5-10(6-4-9)13(15)16-8-12-11(7-14)17-12/h2-6,11-12H,1,7-8H2
InChIKeyKFFJNSYGALXIRV-UHFFFAOYSA-N
XLogP2.49
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-methyloxiran-2-yl)methyl 4-ethenylbenzoate
CID 88520100
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl 4-ethenylbenzoate
CID 102247867
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
2-methoxyethyl 4-ethenylbenzoate
CID 58960727
4-(2-chloroethoxy)butyl 4-ethenylbenzoate
CID 57236268
2-methoxyethoxymethyl 4-ethenylbenzoate
CID 138732599
2-prop-2-enoxyethyl 4-ethenylbenzoate
CID 58769638
(2-methylsulfanyl-4,5-dihydro-1,3-oxazol-3-ium-4-yl)methyl 4-ethenylbenzoate
CID 101363991
5-bromopentyl 4-ethenylbenzoate
CID 54019940
ethyl 4-[2-(4-ethenylphenyl)ethynyl]benzoate
CID 132532578
[2-(4-methylphenyl)-2-oxoethyl] 4-ethenylbenzoate
CID 139830728
hexyl 4-ethenylbenzoate
CID 12541506

Frequently Asked Questions

What is the IUPAC name of [3-(chloromethyl)oxiran-2-yl]methyl 4-ethenylbenzoate?
The IUPAC name of [3-(chloromethyl)oxiran-2-yl]methyl 4-ethenylbenzoate (CID 88663758) is [3-(chloromethyl)oxiran-2-yl]methyl 4-ethenylbenzoate.
What is the SMILES notation for [3-(chloromethyl)oxiran-2-yl]methyl 4-ethenylbenzoate?
The canonical SMILES for [3-(chloromethyl)oxiran-2-yl]methyl 4-ethenylbenzoate is C=Cc1ccc(C(=O)OCC2OC2CCl)cc1.
What is the InChIKey of [3-(chloromethyl)oxiran-2-yl]methyl 4-ethenylbenzoate?
The InChIKey is KFFJNSYGALXIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO3/c1-2-9-3-5-10(6-4-9)13(15)16-8-12-11(7-14)17-12/h2-6,11-12H,1,7-8H2.
What are the key properties of [3-(chloromethyl)oxiran-2-yl]methyl 4-ethenylbenzoate?
[3-(chloromethyl)oxiran-2-yl]methyl 4-ethenylbenzoate has a molecular weight of 252.70 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(chloromethyl)oxiran-2-yl]methyl 4-ethenylbenzoate is sourced from PubChem (CID 88663758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).