1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol

C25H18F4N2O3 — CID 68983587

IUPAC1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
SMILESOC(C1=COC=C(C2=CC=CCC2)O1)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F
InChIInChI=1S/C25H18F4N2O3/c26-19-7-9-20(10-8-19)31-21-11-6-18(12-17(21)13-30-31)24(32,25(27,28)29)23-15-33-14-22(34-23)16-4-2-1-3-5-16/h1-2,4,6-15,32H,3,5H2
InChIKeyPBYXCVOBMWNJKP-UHFFFAOYSA-N
MW470.42 g/mol
LogP5.92
Rot. Bonds4

About 1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol

1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol (PubChem CID 68983587) has the molecular formula C25H18F4N2O3 and a molecular weight of 470.42 g/mol. Its IUPAC name is 1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol.

Molecular Properties

Compound Name1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
PubChem CID68983587
Molecular FormulaC25H18F4N2O3
Molecular Weight470.42 g/mol
Exact Mass470.13
IUPAC Name1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
SMILESOC(C1=COC=C(C2=CC=CCC2)O1)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F
InChIInChI=1S/C25H18F4N2O3/c26-19-7-9-20(10-8-19)31-21-11-6-18(12-17(21)13-30-31)24(32,25(27,28)29)23-15-33-14-22(34-23)16-4-2-1-3-5-16/h1-2,4,6-15,32H,3,5H2
InChIKeyPBYXCVOBMWNJKP-UHFFFAOYSA-N
XLogP5.92
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.42
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
The IUPAC name of 1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol (CID 68983587) is 1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol.
What is the SMILES notation for 1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
The canonical SMILES for 1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol is OC(C1=COC=C(C2=CC=CCC2)O1)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F.
What is the InChIKey of 1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
The InChIKey is PBYXCVOBMWNJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N2O3/c26-19-7-9-20(10-8-19)31-21-11-6-18(12-17(21)13-30-31)24(32,25(27,28)29)23-15-33-14-22(34-23)16-4-2-1-3-5-16/h1-2,4,6-15,32H,3,5H2.
What are the key properties of 1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol has a molecular weight of 470.42 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol is sourced from PubChem (CID 68983587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).