ethyl (E)-2,2-difluoro-4,6-diphenylhex-3-enoate

C20H20F2O2 — CID 162408113

IUPACethyl (E)-2,2-difluoro-4,6-diphenylhex-3-enoate
SMILESCCOC(=O)C(F)(F)/C=C(\CCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H20F2O2/c1-2-24-19(23)20(21,22)15-18(17-11-7-4-8-12-17)14-13-16-9-5-3-6-10-16/h3-12,15H,2,13-14H2,1H3/b18-15+
InChIKeyRESCUQQXIIWSBF-OBGWFSINSA-N
MW330.37 g/mol
LogP4.90
Rot. Bonds7

About ethyl (E)-2,2-difluoro-4,6-diphenylhex-3-enoate

ethyl (E)-2,2-difluoro-4,6-diphenylhex-3-enoate (PubChem CID 162408113) has the molecular formula C20H20F2O2 and a molecular weight of 330.37 g/mol. Its IUPAC name is ethyl (E)-2,2-difluoro-4,6-diphenylhex-3-enoate.

Molecular Properties

Compound Nameethyl (E)-2,2-difluoro-4,6-diphenylhex-3-enoate
PubChem CID162408113
Molecular FormulaC20H20F2O2
Molecular Weight330.37 g/mol
Exact Mass330.14
IUPAC Nameethyl (E)-2,2-difluoro-4,6-diphenylhex-3-enoate
SMILESCCOC(=O)C(F)(F)/C=C(\CCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H20F2O2/c1-2-24-19(23)20(21,22)15-18(17-11-7-4-8-12-17)14-13-16-9-5-3-6-10-16/h3-12,15H,2,13-14H2,1H3/b18-15+
InChIKeyRESCUQQXIIWSBF-OBGWFSINSA-N
XLogP4.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2,2-difluoro-4,6-diphenylhex-3-enoate?
The IUPAC name of ethyl (E)-2,2-difluoro-4,6-diphenylhex-3-enoate (CID 162408113) is ethyl (E)-2,2-difluoro-4,6-diphenylhex-3-enoate.
What is the SMILES notation for ethyl (E)-2,2-difluoro-4,6-diphenylhex-3-enoate?
The canonical SMILES for ethyl (E)-2,2-difluoro-4,6-diphenylhex-3-enoate is CCOC(=O)C(F)(F)/C=C(\CCc1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (E)-2,2-difluoro-4,6-diphenylhex-3-enoate?
The InChIKey is RESCUQQXIIWSBF-OBGWFSINSA-N. The full InChI is InChI=1S/C20H20F2O2/c1-2-24-19(23)20(21,22)15-18(17-11-7-4-8-12-17)14-13-16-9-5-3-6-10-16/h3-12,15H,2,13-14H2,1H3/b18-15+.
What are the key properties of ethyl (E)-2,2-difluoro-4,6-diphenylhex-3-enoate?
ethyl (E)-2,2-difluoro-4,6-diphenylhex-3-enoate has a molecular weight of 330.37 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2,2-difluoro-4,6-diphenylhex-3-enoate is sourced from PubChem (CID 162408113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).