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

C24H24F6O4 — CID 59263692

IUPAC(3E,5E)-6-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]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(OCc2ccc(CO)c(CO)c2)c1
InChIInChI=1S/C24H24F6O4/c1-2-17(6-4-10-22(33,23(25,26)27)24(28,29)30)18-5-3-7-21(12-18)34-15-16-8-9-19(13-31)20(11-16)14-32/h3-12,31-33H,2,13-15H2,1H3/b10-4+,17-6+
InChIKeyGTLCUSKTPJNTRH-YNXPHOCQSA-N
MW490.44 g/mol
LogP5.46
Rot. Bonds9

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

(3E,5E)-6-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol (PubChem CID 59263692) has the molecular formula C24H24F6O4 and a molecular weight of 490.44 g/mol. Its IUPAC name is (3E,5E)-6-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol.

Molecular Properties

Compound Name(3E,5E)-6-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol
PubChem CID59263692
Molecular FormulaC24H24F6O4
Molecular Weight490.44 g/mol
Exact Mass490.16
IUPAC Name(3E,5E)-6-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]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(OCc2ccc(CO)c(CO)c2)c1
InChIInChI=1S/C24H24F6O4/c1-2-17(6-4-10-22(33,23(25,26)27)24(28,29)30)18-5-3-7-21(12-18)34-15-16-8-9-19(13-31)20(11-16)14-32/h3-12,31-33H,2,13-15H2,1H3/b10-4+,17-6+
InChIKeyGTLCUSKTPJNTRH-YNXPHOCQSA-N
XLogP5.46
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.44
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol?
The IUPAC name of (3E,5E)-6-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol (CID 59263692) is (3E,5E)-6-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol.
What is the SMILES notation for (3E,5E)-6-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol?
The canonical SMILES for (3E,5E)-6-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]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(OCc2ccc(CO)c(CO)c2)c1.
What is the InChIKey of (3E,5E)-6-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol?
The InChIKey is GTLCUSKTPJNTRH-YNXPHOCQSA-N. The full InChI is InChI=1S/C24H24F6O4/c1-2-17(6-4-10-22(33,23(25,26)27)24(28,29)30)18-5-3-7-21(12-18)34-15-16-8-9-19(13-31)20(11-16)14-32/h3-12,31-33H,2,13-15H2,1H3/b10-4+,17-6+.
What are the key properties of (3E,5E)-6-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol?
(3E,5E)-6-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol has a molecular weight of 490.44 g/mol, XLogP of 5.46, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-1,1,1-trifluoro-2-(trifluoromethyl)octa-3,5-dien-2-ol is sourced from PubChem (CID 59263692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).