ethyl (3Z,5E)-2,2-difluoro-3-methyl-4,6-diphenylhexa-3,5-dienoate

C21H20F2O2 — CID 164681320

IUPACethyl (3Z,5E)-2,2-difluoro-3-methyl-4,6-diphenylhexa-3,5-dienoate
SMILESCCOC(=O)C(F)(F)/C(C)=C(/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C21H20F2O2/c1-3-25-20(24)21(22,23)16(2)19(18-12-8-5-9-13-18)15-14-17-10-6-4-7-11-17/h4-15H,3H2,1-2H3/b15-14+,19-16-
InChIKeyXZDDNYYZLKMEQQ-PWJKVGKGSA-N
MW342.39 g/mol
LogP5.37
Rot. Bonds6

About ethyl (3Z,5E)-2,2-difluoro-3-methyl-4,6-diphenylhexa-3,5-dienoate

ethyl (3Z,5E)-2,2-difluoro-3-methyl-4,6-diphenylhexa-3,5-dienoate (PubChem CID 164681320) has the molecular formula C21H20F2O2 and a molecular weight of 342.39 g/mol. Its IUPAC name is ethyl (3Z,5E)-2,2-difluoro-3-methyl-4,6-diphenylhexa-3,5-dienoate.

Molecular Properties

Compound Nameethyl (3Z,5E)-2,2-difluoro-3-methyl-4,6-diphenylhexa-3,5-dienoate
PubChem CID164681320
Molecular FormulaC21H20F2O2
Molecular Weight342.39 g/mol
Exact Mass342.14
IUPAC Nameethyl (3Z,5E)-2,2-difluoro-3-methyl-4,6-diphenylhexa-3,5-dienoate
SMILESCCOC(=O)C(F)(F)/C(C)=C(/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C21H20F2O2/c1-3-25-20(24)21(22,23)16(2)19(18-12-8-5-9-13-18)15-14-17-10-6-4-7-11-17/h4-15H,3H2,1-2H3/b15-14+,19-16-
InChIKeyXZDDNYYZLKMEQQ-PWJKVGKGSA-N
XLogP5.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.39
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3Z,5E)-2,2-difluoro-3-methyl-4,6-diphenylhexa-3,5-dienoate?
The IUPAC name of ethyl (3Z,5E)-2,2-difluoro-3-methyl-4,6-diphenylhexa-3,5-dienoate (CID 164681320) is ethyl (3Z,5E)-2,2-difluoro-3-methyl-4,6-diphenylhexa-3,5-dienoate.
What is the SMILES notation for ethyl (3Z,5E)-2,2-difluoro-3-methyl-4,6-diphenylhexa-3,5-dienoate?
The canonical SMILES for ethyl (3Z,5E)-2,2-difluoro-3-methyl-4,6-diphenylhexa-3,5-dienoate is CCOC(=O)C(F)(F)/C(C)=C(/C=C/c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (3Z,5E)-2,2-difluoro-3-methyl-4,6-diphenylhexa-3,5-dienoate?
The InChIKey is XZDDNYYZLKMEQQ-PWJKVGKGSA-N. The full InChI is InChI=1S/C21H20F2O2/c1-3-25-20(24)21(22,23)16(2)19(18-12-8-5-9-13-18)15-14-17-10-6-4-7-11-17/h4-15H,3H2,1-2H3/b15-14+,19-16-.
What are the key properties of ethyl (3Z,5E)-2,2-difluoro-3-methyl-4,6-diphenylhexa-3,5-dienoate?
ethyl (3Z,5E)-2,2-difluoro-3-methyl-4,6-diphenylhexa-3,5-dienoate has a molecular weight of 342.39 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z,5E)-2,2-difluoro-3-methyl-4,6-diphenylhexa-3,5-dienoate is sourced from PubChem (CID 164681320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).