6-hydroxy-1-(4-propan-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]heptan-2-one

C23H28F3NO3 — CID 58255249

IUPAC6-hydroxy-1-(4-propan-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]heptan-2-one
SMILESCC(O)CC(CC(=O)Cc1ccc(C(C)C)cc1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C23H28F3NO3/c1-15(2)18-6-4-17(5-7-18)11-20(29)12-19(10-16(3)28)22-9-8-21(13-27-22)30-14-23(24,25)26/h4-9,13,15-16,19,28H,10-12,14H2,1-3H3
InChIKeyWPNYPIIWOXURNW-UHFFFAOYSA-N
MW423.48 g/mol
LogP5.20
Rot. Bonds10

About 6-hydroxy-1-(4-propan-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]heptan-2-one

6-hydroxy-1-(4-propan-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]heptan-2-one (PubChem CID 58255249) has the molecular formula C23H28F3NO3 and a molecular weight of 423.48 g/mol. Its IUPAC name is 6-hydroxy-1-(4-propan-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]heptan-2-one.

Molecular Properties

Compound Name6-hydroxy-1-(4-propan-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]heptan-2-one
PubChem CID58255249
Molecular FormulaC23H28F3NO3
Molecular Weight423.48 g/mol
Exact Mass423.20
IUPAC Name6-hydroxy-1-(4-propan-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]heptan-2-one
SMILESCC(O)CC(CC(=O)Cc1ccc(C(C)C)cc1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C23H28F3NO3/c1-15(2)18-6-4-17(5-7-18)11-20(29)12-19(10-16(3)28)22-9-8-21(13-27-22)30-14-23(24,25)26/h4-9,13,15-16,19,28H,10-12,14H2,1-3H3
InChIKeyWPNYPIIWOXURNW-UHFFFAOYSA-N
XLogP5.20
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.48
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-(4-propan-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]heptan-2-one?
The IUPAC name of 6-hydroxy-1-(4-propan-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]heptan-2-one (CID 58255249) is 6-hydroxy-1-(4-propan-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]heptan-2-one.
What is the SMILES notation for 6-hydroxy-1-(4-propan-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]heptan-2-one?
The canonical SMILES for 6-hydroxy-1-(4-propan-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]heptan-2-one is CC(O)CC(CC(=O)Cc1ccc(C(C)C)cc1)c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of 6-hydroxy-1-(4-propan-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]heptan-2-one?
The InChIKey is WPNYPIIWOXURNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3NO3/c1-15(2)18-6-4-17(5-7-18)11-20(29)12-19(10-16(3)28)22-9-8-21(13-27-22)30-14-23(24,25)26/h4-9,13,15-16,19,28H,10-12,14H2,1-3H3.
What are the key properties of 6-hydroxy-1-(4-propan-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]heptan-2-one?
6-hydroxy-1-(4-propan-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]heptan-2-one has a molecular weight of 423.48 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-(4-propan-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]heptan-2-one is sourced from PubChem (CID 58255249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).