(3E,5E)-6-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol

C25H26F6O3 — CID 59263691

IUPAC(3E,5E)-6-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol
SMILESCC/C(=C\C=C\C(O)(C(F)(F)F)C(F)(F)F)c1cccc(CCc2ccc(CO)c(CO)c2)c1
InChIInChI=1S/C25H26F6O3/c1-2-19(7-4-12-23(34,24(26,27)28)25(29,30)31)20-6-3-5-17(13-20)8-9-18-10-11-21(15-32)22(14-18)16-33/h3-7,10-14,32-34H,2,8-9,15-16H2,1H3/b12-4+,19-7+
InChIKeyGDMSFPQHUTVPQR-XFNPMVETSA-N
MW488.47 g/mol
LogP5.66
Rot. Bonds9

About (3E,5E)-6-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol

(3E,5E)-6-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol (PubChem CID 59263691) has the molecular formula C25H26F6O3 and a molecular weight of 488.47 g/mol. Its IUPAC name is (3E,5E)-6-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol.

Molecular Properties

Compound Name(3E,5E)-6-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol
PubChem CID59263691
Molecular FormulaC25H26F6O3
Molecular Weight488.47 g/mol
Exact Mass488.18
IUPAC Name(3E,5E)-6-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol
SMILESCC/C(=C\C=C\C(O)(C(F)(F)F)C(F)(F)F)c1cccc(CCc2ccc(CO)c(CO)c2)c1
InChIInChI=1S/C25H26F6O3/c1-2-19(7-4-12-23(34,24(26,27)28)25(29,30)31)20-6-3-5-17(13-20)8-9-18-10-11-21(15-32)22(14-18)16-33/h3-7,10-14,32-34H,2,8-9,15-16H2,1H3/b12-4+,19-7+
InChIKeyGDMSFPQHUTVPQR-XFNPMVETSA-N
XLogP5.66
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.47
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-6-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol?
The IUPAC name of (3E,5E)-6-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol (CID 59263691) is (3E,5E)-6-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol.
What is the SMILES notation for (3E,5E)-6-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol?
The canonical SMILES for (3E,5E)-6-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol is CC/C(=C\C=C\C(O)(C(F)(F)F)C(F)(F)F)c1cccc(CCc2ccc(CO)c(CO)c2)c1.
What is the InChIKey of (3E,5E)-6-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol?
The InChIKey is GDMSFPQHUTVPQR-XFNPMVETSA-N. The full InChI is InChI=1S/C25H26F6O3/c1-2-19(7-4-12-23(34,24(26,27)28)25(29,30)31)20-6-3-5-17(13-20)8-9-18-10-11-21(15-32)22(14-18)16-33/h3-7,10-14,32-34H,2,8-9,15-16H2,1H3/b12-4+,19-7+.
What are the key properties of (3E,5E)-6-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol?
(3E,5E)-6-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol has a molecular weight of 488.47 g/mol, XLogP of 5.66, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-[3-[2-[3,4-bis(hydroxymethyl)phenyl]ethyl]phenyl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol is sourced from PubChem (CID 59263691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).