[3-fluoro-4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl] prop-2-enoate

C17H12F2O2 — CID 67706064

IUPAC[3-fluoro-4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(/C=C/c2ccccc2F)c(F)c1
InChIInChI=1S/C17H12F2O2/c1-2-17(20)21-14-10-9-13(16(19)11-14)8-7-12-5-3-4-6-15(12)18/h2-11H,1H2/b8-7+
InChIKeyHPVUTQMTJFIUOM-BQYQJAHWSA-N
MW286.28 g/mol
LogP4.23
Rot. Bonds4

About [3-fluoro-4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl] prop-2-enoate

[3-fluoro-4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl] prop-2-enoate (PubChem CID 67706064) has the molecular formula C17H12F2O2 and a molecular weight of 286.28 g/mol. Its IUPAC name is [3-fluoro-4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[3-fluoro-4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl] prop-2-enoate
PubChem CID67706064
Molecular FormulaC17H12F2O2
Molecular Weight286.28 g/mol
Exact Mass286.08
IUPAC Name[3-fluoro-4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(/C=C/c2ccccc2F)c(F)c1
InChIInChI=1S/C17H12F2O2/c1-2-17(20)21-14-10-9-13(16(19)11-14)8-7-12-5-3-4-6-15(12)18/h2-11H,1H2/b8-7+
InChIKeyHPVUTQMTJFIUOM-BQYQJAHWSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl] prop-2-enoate?
The IUPAC name of [3-fluoro-4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl] prop-2-enoate (CID 67706064) is [3-fluoro-4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl] prop-2-enoate.
What is the SMILES notation for [3-fluoro-4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl] prop-2-enoate?
The canonical SMILES for [3-fluoro-4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(/C=C/c2ccccc2F)c(F)c1.
What is the InChIKey of [3-fluoro-4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl] prop-2-enoate?
The InChIKey is HPVUTQMTJFIUOM-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H12F2O2/c1-2-17(20)21-14-10-9-13(16(19)11-14)8-7-12-5-3-4-6-15(12)18/h2-11H,1H2/b8-7+.
What are the key properties of [3-fluoro-4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl] prop-2-enoate?
[3-fluoro-4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl] prop-2-enoate has a molecular weight of 286.28 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl] prop-2-enoate is sourced from PubChem (CID 67706064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).