2-chloroethyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate

C14H15ClO3 — CID 12636996

IUPAC2-chloroethyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1ccc(/C=C/C(=O)OCCCl)cc1
InChIInChI=1S/C14H15ClO3/c1-2-10-17-13-6-3-12(4-7-13)5-8-14(16)18-11-9-15/h2-8H,1,9-11H2/b8-5+
InChIKeyACIRAYFAAXVDIU-VMPITWQZSA-N
MW266.72 g/mol
LogP3.05
Rot. Bonds7

About 2-chloroethyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate

2-chloroethyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate (PubChem CID 12636996) has the molecular formula C14H15ClO3 and a molecular weight of 266.72 g/mol. Its IUPAC name is 2-chloroethyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-chloroethyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
PubChem CID12636996
Molecular FormulaC14H15ClO3
Molecular Weight266.72 g/mol
Exact Mass266.07
IUPAC Name2-chloroethyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
SMILESC=CCOc1ccc(/C=C/C(=O)OCCCl)cc1
InChIInChI=1S/C14H15ClO3/c1-2-10-17-13-6-3-12(4-7-13)5-8-14(16)18-11-9-15/h2-8H,1,9-11H2/b8-5+
InChIKeyACIRAYFAAXVDIU-VMPITWQZSA-N
XLogP3.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.72
LogP ≤ 53.05
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-chloroethyl (E)-3-(4-tetradecoxyphenyl)prop-2-enoate
CID 12637001
(4-phenylphenyl)methyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486348
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 2613498
1,4-bis[2-(4-prop-2-enoxyphenyl)ethenyl]benzene
CID 89211050
6-prop-2-enoyloxyhexyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 134454514
[2-(cyclooctylamino)-2-oxoethyl] 3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 71954177
[2-(1-adamantyl)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486036
butyl 3-(4-propoxyphenyl)prop-2-enoate
CID 130331854
[2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7486250
4-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenoxy]butyl (E)-3-phenylprop-2-enoate
CID 102145573
3-[4-(6-chlorohexoxy)phenyl]prop-2-enoic acid
CID 68524192
(E)-1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one
CID 6053420

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The IUPAC name of 2-chloroethyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate (CID 12636996) is 2-chloroethyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-chloroethyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The canonical SMILES for 2-chloroethyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate is C=CCOc1ccc(/C=C/C(=O)OCCCl)cc1.
What is the InChIKey of 2-chloroethyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
The InChIKey is ACIRAYFAAXVDIU-VMPITWQZSA-N. The full InChI is InChI=1S/C14H15ClO3/c1-2-10-17-13-6-3-12(4-7-13)5-8-14(16)18-11-9-15/h2-8H,1,9-11H2/b8-5+.
What are the key properties of 2-chloroethyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate?
2-chloroethyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate has a molecular weight of 266.72 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate is sourced from PubChem (CID 12636996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).