2-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]-6-(hydroxymethyl)-4-oxopyran-3-olate

C18H18FNO4 — CID 31882308

IUPAC2-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]-6-(hydroxymethyl)-4-oxopyran-3-olate
SMILESO=c1cc(CO)oc(C[NH+]2CC=C(c3ccc(F)cc3)CC2)c1[O-]
InChIInChI=1S/C18H18FNO4/c19-14-3-1-12(2-4-14)13-5-7-20(8-6-13)10-17-18(23)16(22)9-15(11-21)24-17/h1-5,9,21,23H,6-8,10-11H2
InChIKeyRHVVIPVOQVRDRG-UHFFFAOYSA-N
MW331.34 g/mol
LogP0.22
Rot. Bonds4

About 2-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]-6-(hydroxymethyl)-4-oxopyran-3-olate

2-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]-6-(hydroxymethyl)-4-oxopyran-3-olate (PubChem CID 31882308) has the molecular formula C18H18FNO4 and a molecular weight of 331.34 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]-6-(hydroxymethyl)-4-oxopyran-3-olate.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]-6-(hydroxymethyl)-4-oxopyran-3-olate
PubChem CID31882308
Molecular FormulaC18H18FNO4
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name2-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]-6-(hydroxymethyl)-4-oxopyran-3-olate
SMILESO=c1cc(CO)oc(C[NH+]2CC=C(c3ccc(F)cc3)CC2)c1[O-]
InChIInChI=1S/C18H18FNO4/c19-14-3-1-12(2-4-14)13-5-7-20(8-6-13)10-17-18(23)16(22)9-15(11-21)24-17/h1-5,9,21,23H,6-8,10-11H2
InChIKeyRHVVIPVOQVRDRG-UHFFFAOYSA-N
XLogP0.22
TPSA77.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]-6-(hydroxymethyl)-4-oxopyran-3-olate?
The IUPAC name of 2-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]-6-(hydroxymethyl)-4-oxopyran-3-olate (CID 31882308) is 2-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]-6-(hydroxymethyl)-4-oxopyran-3-olate.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]-6-(hydroxymethyl)-4-oxopyran-3-olate?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]-6-(hydroxymethyl)-4-oxopyran-3-olate is O=c1cc(CO)oc(C[NH+]2CC=C(c3ccc(F)cc3)CC2)c1[O-].
What is the InChIKey of 2-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]-6-(hydroxymethyl)-4-oxopyran-3-olate?
The InChIKey is RHVVIPVOQVRDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4/c19-14-3-1-12(2-4-14)13-5-7-20(8-6-13)10-17-18(23)16(22)9-15(11-21)24-17/h1-5,9,21,23H,6-8,10-11H2.
What are the key properties of 2-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]-6-(hydroxymethyl)-4-oxopyran-3-olate?
2-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]-6-(hydroxymethyl)-4-oxopyran-3-olate has a molecular weight of 331.34 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]methyl]-6-(hydroxymethyl)-4-oxopyran-3-olate is sourced from PubChem (CID 31882308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).