4-[2,6-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one

C25H24F3NO3 — CID 58070820

IUPAC4-[2,6-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
SMILESCc1cc(Oc2ccc(C(F)(F)F)cn2)cc(C)c1C1=C(O)C2C3CCC(CC3)C2C1=O
InChIInChI=1S/C25H24F3NO3/c1-12-9-17(32-18-8-7-16(11-29-18)25(26,27)28)10-13(2)19(12)22-23(30)20-14-3-4-15(6-5-14)21(20)24(22)31/h7-11,14-15,20-21,30H,3-6H2,1-2H3
InChIKeyKLKKMMYCECBJCY-UHFFFAOYSA-N
MW443.47 g/mol
LogP6.41
Rot. Bonds3

About 4-[2,6-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one

4-[2,6-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one (PubChem CID 58070820) has the molecular formula C25H24F3NO3 and a molecular weight of 443.47 g/mol. Its IUPAC name is 4-[2,6-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one.

Molecular Properties

Compound Name4-[2,6-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
PubChem CID58070820
Molecular FormulaC25H24F3NO3
Molecular Weight443.47 g/mol
Exact Mass443.17
IUPAC Name4-[2,6-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
SMILESCc1cc(Oc2ccc(C(F)(F)F)cn2)cc(C)c1C1=C(O)C2C3CCC(CC3)C2C1=O
InChIInChI=1S/C25H24F3NO3/c1-12-9-17(32-18-8-7-16(11-29-18)25(26,27)28)10-13(2)19(12)22-23(30)20-14-3-4-15(6-5-14)21(20)24(22)31/h7-11,14-15,20-21,30H,3-6H2,1-2H3
InChIKeyKLKKMMYCECBJCY-UHFFFAOYSA-N
XLogP6.41
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.47
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one?
The IUPAC name of 4-[2,6-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one (CID 58070820) is 4-[2,6-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one.
What is the SMILES notation for 4-[2,6-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one?
The canonical SMILES for 4-[2,6-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one is Cc1cc(Oc2ccc(C(F)(F)F)cn2)cc(C)c1C1=C(O)C2C3CCC(CC3)C2C1=O.
What is the InChIKey of 4-[2,6-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one?
The InChIKey is KLKKMMYCECBJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO3/c1-12-9-17(32-18-8-7-16(11-29-18)25(26,27)28)10-13(2)19(12)22-23(30)20-14-3-4-15(6-5-14)21(20)24(22)31/h7-11,14-15,20-21,30H,3-6H2,1-2H3.
What are the key properties of 4-[2,6-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one?
4-[2,6-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one has a molecular weight of 443.47 g/mol, XLogP of 6.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one is sourced from PubChem (CID 58070820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).