2-hydroxy-6-oxo-1-[3-(2-phenoxyethoxy)propyl]-4-(trifluoromethyl)pyridine-3-carbonitrile

C18H17F3N2O4 — CID 54076862

IUPAC2-hydroxy-6-oxo-1-[3-(2-phenoxyethoxy)propyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(=O)n(CCCOCCOc2ccccc2)c1O
InChIInChI=1S/C18H17F3N2O4/c19-18(20,21)15-11-16(24)23(17(25)14(15)12-22)7-4-8-26-9-10-27-13-5-2-1-3-6-13/h1-3,5-6,11,25H,4,7-10H2
InChIKeyALROHVZAGAQKRE-UHFFFAOYSA-N
MW382.34 g/mol
LogP2.93
Rot. Bonds8

About 2-hydroxy-6-oxo-1-[3-(2-phenoxyethoxy)propyl]-4-(trifluoromethyl)pyridine-3-carbonitrile

2-hydroxy-6-oxo-1-[3-(2-phenoxyethoxy)propyl]-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 54076862) has the molecular formula C18H17F3N2O4 and a molecular weight of 382.34 g/mol. Its IUPAC name is 2-hydroxy-6-oxo-1-[3-(2-phenoxyethoxy)propyl]-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-hydroxy-6-oxo-1-[3-(2-phenoxyethoxy)propyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID54076862
Molecular FormulaC18H17F3N2O4
Molecular Weight382.34 g/mol
Exact Mass382.11
IUPAC Name2-hydroxy-6-oxo-1-[3-(2-phenoxyethoxy)propyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(=O)n(CCCOCCOc2ccccc2)c1O
InChIInChI=1S/C18H17F3N2O4/c19-18(20,21)15-11-16(24)23(17(25)14(15)12-22)7-4-8-26-9-10-27-13-5-2-1-3-6-13/h1-3,5-6,11,25H,4,7-10H2
InChIKeyALROHVZAGAQKRE-UHFFFAOYSA-N
XLogP2.93
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-hydroxy-6-oxo-1-[3-(2-phenoxyethoxy)propyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-hydroxy-6-oxo-1-[3-(2-phenoxyethoxy)propyl]-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 54076862) is 2-hydroxy-6-oxo-1-[3-(2-phenoxyethoxy)propyl]-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-hydroxy-6-oxo-1-[3-(2-phenoxyethoxy)propyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-hydroxy-6-oxo-1-[3-(2-phenoxyethoxy)propyl]-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(=O)n(CCCOCCOc2ccccc2)c1O.
What is the InChIKey of 2-hydroxy-6-oxo-1-[3-(2-phenoxyethoxy)propyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is ALROHVZAGAQKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O4/c19-18(20,21)15-11-16(24)23(17(25)14(15)12-22)7-4-8-26-9-10-27-13-5-2-1-3-6-13/h1-3,5-6,11,25H,4,7-10H2.
What are the key properties of 2-hydroxy-6-oxo-1-[3-(2-phenoxyethoxy)propyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-hydroxy-6-oxo-1-[3-(2-phenoxyethoxy)propyl]-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 382.34 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-oxo-1-[3-(2-phenoxyethoxy)propyl]-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 54076862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).