1-(3-fluoro-5-methyl-4-propan-2-yl-2-pyridinyl)-4-(oxan-2-yloxy)butan-1-one

C18H26FNO3 — CID 129167156

IUPAC1-(3-fluoro-5-methyl-4-propan-2-yl-2-pyridinyl)-4-(oxan-2-yloxy)butan-1-one
SMILESCc1cnc(C(=O)CCCOC2CCCCO2)c(F)c1C(C)C
InChIInChI=1S/C18H26FNO3/c1-12(2)16-13(3)11-20-18(17(16)19)14(21)7-6-10-23-15-8-4-5-9-22-15/h11-12,15H,4-10H2,1-3H3
InChIKeyCEUHGPBWLRBSHJ-UHFFFAOYSA-N
MW323.41 g/mol
LogP4.16
Rot. Bonds7

About 1-(3-fluoro-5-methyl-4-propan-2-yl-2-pyridinyl)-4-(oxan-2-yloxy)butan-1-one

1-(3-fluoro-5-methyl-4-propan-2-yl-2-pyridinyl)-4-(oxan-2-yloxy)butan-1-one (PubChem CID 129167156) has the molecular formula C18H26FNO3 and a molecular weight of 323.41 g/mol. Its IUPAC name is 1-(3-fluoro-5-methyl-4-propan-2-yl-2-pyridinyl)-4-(oxan-2-yloxy)butan-1-one.

Molecular Properties

Compound Name1-(3-fluoro-5-methyl-4-propan-2-yl-2-pyridinyl)-4-(oxan-2-yloxy)butan-1-one
PubChem CID129167156
Molecular FormulaC18H26FNO3
Molecular Weight323.41 g/mol
Exact Mass323.19
IUPAC Name1-(3-fluoro-5-methyl-4-propan-2-yl-2-pyridinyl)-4-(oxan-2-yloxy)butan-1-one
SMILESCc1cnc(C(=O)CCCOC2CCCCO2)c(F)c1C(C)C
InChIInChI=1S/C18H26FNO3/c1-12(2)16-13(3)11-20-18(17(16)19)14(21)7-6-10-23-15-8-4-5-9-22-15/h11-12,15H,4-10H2,1-3H3
InChIKeyCEUHGPBWLRBSHJ-UHFFFAOYSA-N
XLogP4.16
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-fluoro-5-methyl-4-propan-2-yl-2-pyridinyl)-4-(oxan-2-yloxy)butan-1-one with MolForge

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Related Compounds

1-(1,5-dimethylimidazol-4-yl)-4-(oxan-2-yloxy)butan-1-one
CID 59725815
13-[(2S)-oxan-2-yl]oxytridecan-2-one
CID 129363277
14-(oxan-2-yloxy)tetradecanoic acid
CID 54500619
[1-(4-fluorophenoxy)-5-(oxan-2-yloxy)pentan-2-yl] acetate
CID 22759299
methyl 6-(oxan-2-yloxy)hexanoate
CID 10955377
2-(6-methylheptoxy)oxane
CID 139685112
1-[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]-4-(oxan-2-yloxy)butan-1-one
CID 137333325
phenyl 4-(oxan-2-yloxy)butanoate
CID 86032233
(10R)-1,10-bis(oxan-2-yloxy)undecan-6-one
CID 71407763
methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066837
(2S)-2-(5-fluoro-2-pyridinyl)-3-[5-methyl-1-[2-[(2R)-oxan-2-yl]oxyethyl]pyrazol-4-yl]-3-oxopropanenitrile
CID 99630284
trimethyl-[4-(oxan-2-yloxy)butoxy]silane
CID 11218840

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-methyl-4-propan-2-yl-2-pyridinyl)-4-(oxan-2-yloxy)butan-1-one?
The IUPAC name of 1-(3-fluoro-5-methyl-4-propan-2-yl-2-pyridinyl)-4-(oxan-2-yloxy)butan-1-one (CID 129167156) is 1-(3-fluoro-5-methyl-4-propan-2-yl-2-pyridinyl)-4-(oxan-2-yloxy)butan-1-one.
What is the SMILES notation for 1-(3-fluoro-5-methyl-4-propan-2-yl-2-pyridinyl)-4-(oxan-2-yloxy)butan-1-one?
The canonical SMILES for 1-(3-fluoro-5-methyl-4-propan-2-yl-2-pyridinyl)-4-(oxan-2-yloxy)butan-1-one is Cc1cnc(C(=O)CCCOC2CCCCO2)c(F)c1C(C)C.
What is the InChIKey of 1-(3-fluoro-5-methyl-4-propan-2-yl-2-pyridinyl)-4-(oxan-2-yloxy)butan-1-one?
The InChIKey is CEUHGPBWLRBSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FNO3/c1-12(2)16-13(3)11-20-18(17(16)19)14(21)7-6-10-23-15-8-4-5-9-22-15/h11-12,15H,4-10H2,1-3H3.
What are the key properties of 1-(3-fluoro-5-methyl-4-propan-2-yl-2-pyridinyl)-4-(oxan-2-yloxy)butan-1-one?
1-(3-fluoro-5-methyl-4-propan-2-yl-2-pyridinyl)-4-(oxan-2-yloxy)butan-1-one has a molecular weight of 323.41 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-methyl-4-propan-2-yl-2-pyridinyl)-4-(oxan-2-yloxy)butan-1-one is sourced from PubChem (CID 129167156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).