6-[(E)-2-cyclopentyl-1-[4-(4-hydroxybutyl)phenyl]ethenyl]-3-(trifluoromethyl)-1H-pyridin-2-one

C23H26F3NO2 — CID 58452401

IUPAC6-[(E)-2-cyclopentyl-1-[4-(4-hydroxybutyl)phenyl]ethenyl]-3-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1[nH]c(/C(=C/C2CCCC2)c2ccc(CCCCO)cc2)ccc1C(F)(F)F
InChIInChI=1S/C23H26F3NO2/c24-23(25,26)20-12-13-21(27-22(20)29)19(15-17-6-1-2-7-17)18-10-8-16(9-11-18)5-3-4-14-28/h8-13,15,17,28H,1-7,14H2,(H,27,29)/b19-15+
InChIKeyHXBZZTYJNKXDQF-XDJHFCHBSA-N
MW405.46 g/mol
LogP5.33
Rot. Bonds7

About 6-[(E)-2-cyclopentyl-1-[4-(4-hydroxybutyl)phenyl]ethenyl]-3-(trifluoromethyl)-1H-pyridin-2-one

6-[(E)-2-cyclopentyl-1-[4-(4-hydroxybutyl)phenyl]ethenyl]-3-(trifluoromethyl)-1H-pyridin-2-one (PubChem CID 58452401) has the molecular formula C23H26F3NO2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 6-[(E)-2-cyclopentyl-1-[4-(4-hydroxybutyl)phenyl]ethenyl]-3-(trifluoromethyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[(E)-2-cyclopentyl-1-[4-(4-hydroxybutyl)phenyl]ethenyl]-3-(trifluoromethyl)-1H-pyridin-2-one
PubChem CID58452401
Molecular FormulaC23H26F3NO2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name6-[(E)-2-cyclopentyl-1-[4-(4-hydroxybutyl)phenyl]ethenyl]-3-(trifluoromethyl)-1H-pyridin-2-one
SMILESO=c1[nH]c(/C(=C/C2CCCC2)c2ccc(CCCCO)cc2)ccc1C(F)(F)F
InChIInChI=1S/C23H26F3NO2/c24-23(25,26)20-12-13-21(27-22(20)29)19(15-17-6-1-2-7-17)18-10-8-16(9-11-18)5-3-4-14-28/h8-13,15,17,28H,1-7,14H2,(H,27,29)/b19-15+
InChIKeyHXBZZTYJNKXDQF-XDJHFCHBSA-N
XLogP5.33
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.46
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-cyclopentyl-1-[4-(4-hydroxybutyl)phenyl]ethenyl]-3-(trifluoromethyl)-1H-pyridin-2-one?
The IUPAC name of 6-[(E)-2-cyclopentyl-1-[4-(4-hydroxybutyl)phenyl]ethenyl]-3-(trifluoromethyl)-1H-pyridin-2-one (CID 58452401) is 6-[(E)-2-cyclopentyl-1-[4-(4-hydroxybutyl)phenyl]ethenyl]-3-(trifluoromethyl)-1H-pyridin-2-one.
What is the SMILES notation for 6-[(E)-2-cyclopentyl-1-[4-(4-hydroxybutyl)phenyl]ethenyl]-3-(trifluoromethyl)-1H-pyridin-2-one?
The canonical SMILES for 6-[(E)-2-cyclopentyl-1-[4-(4-hydroxybutyl)phenyl]ethenyl]-3-(trifluoromethyl)-1H-pyridin-2-one is O=c1[nH]c(/C(=C/C2CCCC2)c2ccc(CCCCO)cc2)ccc1C(F)(F)F.
What is the InChIKey of 6-[(E)-2-cyclopentyl-1-[4-(4-hydroxybutyl)phenyl]ethenyl]-3-(trifluoromethyl)-1H-pyridin-2-one?
The InChIKey is HXBZZTYJNKXDQF-XDJHFCHBSA-N. The full InChI is InChI=1S/C23H26F3NO2/c24-23(25,26)20-12-13-21(27-22(20)29)19(15-17-6-1-2-7-17)18-10-8-16(9-11-18)5-3-4-14-28/h8-13,15,17,28H,1-7,14H2,(H,27,29)/b19-15+.
What are the key properties of 6-[(E)-2-cyclopentyl-1-[4-(4-hydroxybutyl)phenyl]ethenyl]-3-(trifluoromethyl)-1H-pyridin-2-one?
6-[(E)-2-cyclopentyl-1-[4-(4-hydroxybutyl)phenyl]ethenyl]-3-(trifluoromethyl)-1H-pyridin-2-one has a molecular weight of 405.46 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-cyclopentyl-1-[4-(4-hydroxybutyl)phenyl]ethenyl]-3-(trifluoromethyl)-1H-pyridin-2-one is sourced from PubChem (CID 58452401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).