(2E,5Z)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3,5-bis(phenylsulfanyl)-4-(trifluoromethyl)octa-2,5-dien-4-ol

C25H26F6O2S2 — CID 10626188

IUPAC(2E,5Z)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3,5-bis(phenylsulfanyl)-4-(trifluoromethyl)octa-2,5-dien-4-ol
SMILESCCO/C(=C(/Sc1ccccc1)C(O)(/C(=C/C(C)(C)C)Sc1ccccc1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H26F6O2S2/c1-5-33-20(24(26,27)28)21(35-18-14-10-7-11-15-18)23(32,25(29,30)31)19(16-22(2,3)4)34-17-12-8-6-9-13-17/h6-16,32H,5H2,1-4H3/b19-16-,21-20+
InChIKeyGVQHZKWKJILTDY-RGWYIFMJSA-N
MW536.60 g/mol
LogP8.60
Rot. Bonds8

About (2E,5Z)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3,5-bis(phenylsulfanyl)-4-(trifluoromethyl)octa-2,5-dien-4-ol

(2E,5Z)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3,5-bis(phenylsulfanyl)-4-(trifluoromethyl)octa-2,5-dien-4-ol (PubChem CID 10626188) has the molecular formula C25H26F6O2S2 and a molecular weight of 536.60 g/mol. Its IUPAC name is (2E,5Z)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3,5-bis(phenylsulfanyl)-4-(trifluoromethyl)octa-2,5-dien-4-ol.

Molecular Properties

Compound Name(2E,5Z)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3,5-bis(phenylsulfanyl)-4-(trifluoromethyl)octa-2,5-dien-4-ol
PubChem CID10626188
Molecular FormulaC25H26F6O2S2
Molecular Weight536.60 g/mol
Exact Mass536.13
IUPAC Name(2E,5Z)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3,5-bis(phenylsulfanyl)-4-(trifluoromethyl)octa-2,5-dien-4-ol
SMILESCCO/C(=C(/Sc1ccccc1)C(O)(/C(=C/C(C)(C)C)Sc1ccccc1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H26F6O2S2/c1-5-33-20(24(26,27)28)21(35-18-14-10-7-11-15-18)23(32,25(29,30)31)19(16-22(2,3)4)34-17-12-8-6-9-13-17/h6-16,32H,5H2,1-4H3/b19-16-,21-20+
InChIKeyGVQHZKWKJILTDY-RGWYIFMJSA-N
XLogP8.60
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.60
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E,5Z)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3,5-bis(phenylsulfanyl)-4-(trifluoromethyl)octa-2,5-dien-4-ol with MolForge

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Related Compounds

(E)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenyl-4-phenylsulfanylhept-4-en-1-yn-3-ol
CID 10502637
(1E,4E)-5-ethoxy-6,6,6-trifluoro-1-phenyl-4-phenylsulfanylhexa-1,4-dien-3-ol
CID 10523813
(E)-5-ethoxy-6,6,7,7,7-pentafluoro-2,2-dimethyl-4-phenylsulfanylhept-4-en-3-ol
CID 10786243
(E)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3-phenylsulfanyloct-2-en-5-yn-4-ol
CID 10808324
(E)-5-ethoxy-6,6,6-trifluoro-2,2-dimethyl-4-phenylsulfanylhex-4-en-3-ol
CID 10854172
(3Z,5Z)-2,7-dimethyl-3,6-bis(phenylsulfanyl)octa-3,5-diene-2,7-diol
CID 122390349
(Z)-5-ethoxy-6,6,7,7,7-pentafluoro-1-phenyl-4-phenylsulfanylhept-4-en-1-yn-3-ol
CID 15366634
(1Z,3E)-1-ethoxy-6,6-dimethyl-2,4-bis(phenylsulfanyl)hepta-1,3-dien-3-ol
CID 10668721
(1Z,4Z,6Z)-1-ethoxy-8,8-dimethyl-2,4,6-tris(phenylsulfanyl)nona-1,4,6-trien-3-ol
CID 10721077
(1Z,4Z)-1-ethoxy-6,6-dimethyl-2,4-bis(phenylsulfanyl)hepta-1,4-dien-3-ol
CID 11112157
(4E,6E)-7-ethoxy-2,2-dimethyl-4,5-bis(phenylsulfanyl)hepta-4,6-dien-3-ol
CID 11395492
7-Ethoxy-2,2-dimethyl-4,5-bis(phenylsulfanyl)hepta-4,6-dien-3-ol
CID 71379097

Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3,5-bis(phenylsulfanyl)-4-(trifluoromethyl)octa-2,5-dien-4-ol?
The IUPAC name of (2E,5Z)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3,5-bis(phenylsulfanyl)-4-(trifluoromethyl)octa-2,5-dien-4-ol (CID 10626188) is (2E,5Z)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3,5-bis(phenylsulfanyl)-4-(trifluoromethyl)octa-2,5-dien-4-ol.
What is the SMILES notation for (2E,5Z)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3,5-bis(phenylsulfanyl)-4-(trifluoromethyl)octa-2,5-dien-4-ol?
The canonical SMILES for (2E,5Z)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3,5-bis(phenylsulfanyl)-4-(trifluoromethyl)octa-2,5-dien-4-ol is CCO/C(=C(/Sc1ccccc1)C(O)(/C(=C/C(C)(C)C)Sc1ccccc1)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (2E,5Z)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3,5-bis(phenylsulfanyl)-4-(trifluoromethyl)octa-2,5-dien-4-ol?
The InChIKey is GVQHZKWKJILTDY-RGWYIFMJSA-N. The full InChI is InChI=1S/C25H26F6O2S2/c1-5-33-20(24(26,27)28)21(35-18-14-10-7-11-15-18)23(32,25(29,30)31)19(16-22(2,3)4)34-17-12-8-6-9-13-17/h6-16,32H,5H2,1-4H3/b19-16-,21-20+.
What are the key properties of (2E,5Z)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3,5-bis(phenylsulfanyl)-4-(trifluoromethyl)octa-2,5-dien-4-ol?
(2E,5Z)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3,5-bis(phenylsulfanyl)-4-(trifluoromethyl)octa-2,5-dien-4-ol has a molecular weight of 536.60 g/mol, XLogP of 8.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-2-ethoxy-1,1,1-trifluoro-7,7-dimethyl-3,5-bis(phenylsulfanyl)-4-(trifluoromethyl)octa-2,5-dien-4-ol is sourced from PubChem (CID 10626188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).