(2E,5S,8R)-2-[5-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxy-4,5,8-trimethylcyclonon-2-en-1-one

C27H29F6NO3 — CID 88581306

IUPAC(2E,5S,8R)-2-[5-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxy-4,5,8-trimethylcyclonon-2-en-1-one
SMILESCCc1ccc(Oc2ncc(C(F)(F)F)cc2C(F)(F)F)cc1/C1=C(\O)C(C)[C@@H](C)CC[C@@H](C)CC1=O
InChIInChI=1S/C27H29F6NO3/c1-5-17-8-9-19(37-25-21(27(31,32)33)11-18(13-34-25)26(28,29)30)12-20(17)23-22(35)10-14(2)6-7-15(3)16(4)24(23)36/h8-9,11-16,36H,5-7,10H2,1-4H3/b24-23+/t14-,15+,16?/m1/s1
InChIKeyBJSMNRMCMZKYAV-ILCXKXNYSA-N
MW529.52 g/mol
LogP8.40
Rot. Bonds4

About (2E,5S,8R)-2-[5-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxy-4,5,8-trimethylcyclonon-2-en-1-one

(2E,5S,8R)-2-[5-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxy-4,5,8-trimethylcyclonon-2-en-1-one (PubChem CID 88581306) has the molecular formula C27H29F6NO3 and a molecular weight of 529.52 g/mol. Its IUPAC name is (2E,5S,8R)-2-[5-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxy-4,5,8-trimethylcyclonon-2-en-1-one.

Molecular Properties

Compound Name(2E,5S,8R)-2-[5-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxy-4,5,8-trimethylcyclonon-2-en-1-one
PubChem CID88581306
Molecular FormulaC27H29F6NO3
Molecular Weight529.52 g/mol
Exact Mass529.21
IUPAC Name(2E,5S,8R)-2-[5-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxy-4,5,8-trimethylcyclonon-2-en-1-one
SMILESCCc1ccc(Oc2ncc(C(F)(F)F)cc2C(F)(F)F)cc1/C1=C(\O)C(C)[C@@H](C)CC[C@@H](C)CC1=O
InChIInChI=1S/C27H29F6NO3/c1-5-17-8-9-19(37-25-21(27(31,32)33)11-18(13-34-25)26(28,29)30)12-20(17)23-22(35)10-14(2)6-7-15(3)16(4)24(23)36/h8-9,11-16,36H,5-7,10H2,1-4H3/b24-23+/t14-,15+,16?/m1/s1
InChIKeyBJSMNRMCMZKYAV-ILCXKXNYSA-N
XLogP8.40
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.52
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2E,5S,8R)-2-[5-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxy-4,5,8-trimethylcyclonon-2-en-1-one?
The IUPAC name of (2E,5S,8R)-2-[5-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxy-4,5,8-trimethylcyclonon-2-en-1-one (CID 88581306) is (2E,5S,8R)-2-[5-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxy-4,5,8-trimethylcyclonon-2-en-1-one.
What is the SMILES notation for (2E,5S,8R)-2-[5-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxy-4,5,8-trimethylcyclonon-2-en-1-one?
The canonical SMILES for (2E,5S,8R)-2-[5-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxy-4,5,8-trimethylcyclonon-2-en-1-one is CCc1ccc(Oc2ncc(C(F)(F)F)cc2C(F)(F)F)cc1/C1=C(\O)C(C)[C@@H](C)CC[C@@H](C)CC1=O.
What is the InChIKey of (2E,5S,8R)-2-[5-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxy-4,5,8-trimethylcyclonon-2-en-1-one?
The InChIKey is BJSMNRMCMZKYAV-ILCXKXNYSA-N. The full InChI is InChI=1S/C27H29F6NO3/c1-5-17-8-9-19(37-25-21(27(31,32)33)11-18(13-34-25)26(28,29)30)12-20(17)23-22(35)10-14(2)6-7-15(3)16(4)24(23)36/h8-9,11-16,36H,5-7,10H2,1-4H3/b24-23+/t14-,15+,16?/m1/s1.
What are the key properties of (2E,5S,8R)-2-[5-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxy-4,5,8-trimethylcyclonon-2-en-1-one?
(2E,5S,8R)-2-[5-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxy-4,5,8-trimethylcyclonon-2-en-1-one has a molecular weight of 529.52 g/mol, XLogP of 8.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5S,8R)-2-[5-[[3,5-bis(trifluoromethyl)-2-pyridinyl]oxy]-2-ethylphenyl]-3-hydroxy-4,5,8-trimethylcyclonon-2-en-1-one is sourced from PubChem (CID 88581306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).