2-phenylethyl (E)-3-(4-chlorophenyl)prop-2-enoate

C17H15ClO2 — CID 11659247

IUPAC2-phenylethyl (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Cl)cc1)OCCc1ccccc1
InChIInChI=1S/C17H15ClO2/c18-16-9-6-15(7-10-16)8-11-17(19)20-13-12-14-4-2-1-3-5-14/h1-11H,12-13H2/b11-8+
InChIKeyAXTKMMPTRWKTCS-DHZHZOJOSA-N
MW286.76 g/mol
LogP4.14
Rot. Bonds5

About 2-phenylethyl (E)-3-(4-chlorophenyl)prop-2-enoate

2-phenylethyl (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 11659247) has the molecular formula C17H15ClO2 and a molecular weight of 286.76 g/mol. Its IUPAC name is 2-phenylethyl (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name2-phenylethyl (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID11659247
Molecular FormulaC17H15ClO2
Molecular Weight286.76 g/mol
Exact Mass286.08
IUPAC Name2-phenylethyl (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Cl)cc1)OCCc1ccccc1
InChIInChI=1S/C17H15ClO2/c18-16-9-6-15(7-10-16)8-11-17(19)20-13-12-14-4-2-1-3-5-14/h1-11H,12-13H2/b11-8+
InChIKeyAXTKMMPTRWKTCS-DHZHZOJOSA-N
XLogP4.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of 2-phenylethyl (E)-3-(4-chlorophenyl)prop-2-enoate (CID 11659247) is 2-phenylethyl (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for 2-phenylethyl (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for 2-phenylethyl (E)-3-(4-chlorophenyl)prop-2-enoate is O=C(/C=C/c1ccc(Cl)cc1)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is AXTKMMPTRWKTCS-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H15ClO2/c18-16-9-6-15(7-10-16)8-11-17(19)20-13-12-14-4-2-1-3-5-14/h1-11H,12-13H2/b11-8+.
What are the key properties of 2-phenylethyl (E)-3-(4-chlorophenyl)prop-2-enoate?
2-phenylethyl (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 286.76 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 11659247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).