(1E,4E)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenyl-4-phenylselanylhepta-1,4-dien-3-ol

C21H19F5O2Se — CID 10766975

IUPAC(1E,4E)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenyl-4-phenylselanylhepta-1,4-dien-3-ol
SMILESCCO/C(=C(/[Se]c1ccccc1)C(O)/C=C/c1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H19F5O2Se/c1-2-28-19(20(22,23)21(24,25)26)18(29-16-11-7-4-8-12-16)17(27)14-13-15-9-5-3-6-10-15/h3-14,17,27H,2H2,1H3/b14-13+,19-18+
InChIKeyDWNMPCPGSVAFEM-CDSOMVEVSA-N
MW477.33 g/mol
LogP4.54
Rot. Bonds8

About (1E,4E)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenyl-4-phenylselanylhepta-1,4-dien-3-ol

(1E,4E)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenyl-4-phenylselanylhepta-1,4-dien-3-ol (PubChem CID 10766975) has the molecular formula C21H19F5O2Se and a molecular weight of 477.33 g/mol. Its IUPAC name is (1E,4E)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenyl-4-phenylselanylhepta-1,4-dien-3-ol.

Molecular Properties

Compound Name(1E,4E)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenyl-4-phenylselanylhepta-1,4-dien-3-ol
PubChem CID10766975
Molecular FormulaC21H19F5O2Se
Molecular Weight477.33 g/mol
Exact Mass478.05
IUPAC Name(1E,4E)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenyl-4-phenylselanylhepta-1,4-dien-3-ol
SMILESCCO/C(=C(/[Se]c1ccccc1)C(O)/C=C/c1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H19F5O2Se/c1-2-28-19(20(22,23)21(24,25)26)18(29-16-11-7-4-8-12-16)17(27)14-13-15-9-5-3-6-10-15/h3-14,17,27H,2H2,1H3/b14-13+,19-18+
InChIKeyDWNMPCPGSVAFEM-CDSOMVEVSA-N
XLogP4.54
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.33
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

(E)-2,3-bis[[4-(trifluoromethyl)phenyl]selanyl]prop-2-en-1-ol
CID 134931865
(Z)-2,3-bis[[4-(trifluoromethyl)phenyl]selanyl]prop-2-en-1-ol
CID 134931866
(E)-3,4-bis[[4-(trifluoromethyl)phenyl]selanyl]but-3-en-2-ol
CID 134931874
(Z)-3,4-bis[[4-(trifluoromethyl)phenyl]selanyl]but-3-en-2-ol
CID 134931875
(E)-2-methyl-3,4-bis[[4-(trifluoromethyl)phenyl]selanyl]but-3-en-2-ol
CID 134931987
(Z)-2-methyl-3,4-bis[[4-(trifluoromethyl)phenyl]selanyl]but-3-en-2-ol
CID 134931988
(1E,4E)-5-ethoxy-6,6,6-trifluoro-1-phenyl-4-phenylsulfanylhexa-1,4-dien-3-ol
CID 10523813
(2Z,5E)-3-(4-fluorophenyl)-2-methyl-4-methylidene-6-(trifluoromethoxy)hepta-2,5-dien-1-ol
CID 139445363
(6E)-8-(difluoromethyl)-9,9-bis(4-fluorophenyl)nona-6,8-diene-3,5-diol
CID 140355906
(6E)-9,9-bis(4-fluorophenyl)-8-(trifluoromethyl)nona-6,8-diene-3,5-diol
CID 140355907
1-[(3Z,5E,7E,9E)-5,10-dimethyl-8-phenyl-2-(trifluoromethyl)-2H-oxecin-3-yl]-3-methoxyprop-2-en-1-ol
CID 142190534
(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-ol;(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-one
CID 160920692

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenyl-4-phenylselanylhepta-1,4-dien-3-ol?
The IUPAC name of (1E,4E)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenyl-4-phenylselanylhepta-1,4-dien-3-ol (CID 10766975) is (1E,4E)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenyl-4-phenylselanylhepta-1,4-dien-3-ol.
What is the SMILES notation for (1E,4E)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenyl-4-phenylselanylhepta-1,4-dien-3-ol?
The canonical SMILES for (1E,4E)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenyl-4-phenylselanylhepta-1,4-dien-3-ol is CCO/C(=C(/[Se]c1ccccc1)C(O)/C=C/c1ccccc1)C(F)(F)C(F)(F)F.
What is the InChIKey of (1E,4E)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenyl-4-phenylselanylhepta-1,4-dien-3-ol?
The InChIKey is DWNMPCPGSVAFEM-CDSOMVEVSA-N. The full InChI is InChI=1S/C21H19F5O2Se/c1-2-28-19(20(22,23)21(24,25)26)18(29-16-11-7-4-8-12-16)17(27)14-13-15-9-5-3-6-10-15/h3-14,17,27H,2H2,1H3/b14-13+,19-18+.
What are the key properties of (1E,4E)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenyl-4-phenylselanylhepta-1,4-dien-3-ol?
(1E,4E)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenyl-4-phenylselanylhepta-1,4-dien-3-ol has a molecular weight of 477.33 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenyl-4-phenylselanylhepta-1,4-dien-3-ol is sourced from PubChem (CID 10766975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).