5-[2-fluoro-4-(2-hydroxypropoxy)-3-methylphenyl]-4-methyl-3,4-dihydro-1H-azocin-2-one

C18H22FNO3 — CID 163492522

IUPAC5-[2-fluoro-4-(2-hydroxypropoxy)-3-methylphenyl]-4-methyl-3,4-dihydro-1H-azocin-2-one
SMILESCc1c(OCC(C)O)ccc(C2=CC=CNC(=O)CC2C)c1F
InChIInChI=1S/C18H22FNO3/c1-11-9-17(22)20-8-4-5-14(11)15-6-7-16(13(3)18(15)19)23-10-12(2)21/h4-8,11-12,21H,9-10H2,1-3H3,(H,20,22)
InChIKeyCNWLYAPECHBZPB-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.95
Rot. Bonds4

About 5-[2-fluoro-4-(2-hydroxypropoxy)-3-methylphenyl]-4-methyl-3,4-dihydro-1H-azocin-2-one

5-[2-fluoro-4-(2-hydroxypropoxy)-3-methylphenyl]-4-methyl-3,4-dihydro-1H-azocin-2-one (PubChem CID 163492522) has the molecular formula C18H22FNO3 and a molecular weight of 319.38 g/mol. Its IUPAC name is 5-[2-fluoro-4-(2-hydroxypropoxy)-3-methylphenyl]-4-methyl-3,4-dihydro-1H-azocin-2-one.

Molecular Properties

Compound Name5-[2-fluoro-4-(2-hydroxypropoxy)-3-methylphenyl]-4-methyl-3,4-dihydro-1H-azocin-2-one
PubChem CID163492522
Molecular FormulaC18H22FNO3
Molecular Weight319.38 g/mol
Exact Mass319.16
IUPAC Name5-[2-fluoro-4-(2-hydroxypropoxy)-3-methylphenyl]-4-methyl-3,4-dihydro-1H-azocin-2-one
SMILESCc1c(OCC(C)O)ccc(C2=CC=CNC(=O)CC2C)c1F
InChIInChI=1S/C18H22FNO3/c1-11-9-17(22)20-8-4-5-14(11)15-6-7-16(13(3)18(15)19)23-10-12(2)21/h4-8,11-12,21H,9-10H2,1-3H3,(H,20,22)
InChIKeyCNWLYAPECHBZPB-UHFFFAOYSA-N
XLogP2.95
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(2-hydroxypropoxy)-3-methylphenyl]-4-methyl-3,4-dihydro-1H-azocin-2-one?
The IUPAC name of 5-[2-fluoro-4-(2-hydroxypropoxy)-3-methylphenyl]-4-methyl-3,4-dihydro-1H-azocin-2-one (CID 163492522) is 5-[2-fluoro-4-(2-hydroxypropoxy)-3-methylphenyl]-4-methyl-3,4-dihydro-1H-azocin-2-one.
What is the SMILES notation for 5-[2-fluoro-4-(2-hydroxypropoxy)-3-methylphenyl]-4-methyl-3,4-dihydro-1H-azocin-2-one?
The canonical SMILES for 5-[2-fluoro-4-(2-hydroxypropoxy)-3-methylphenyl]-4-methyl-3,4-dihydro-1H-azocin-2-one is Cc1c(OCC(C)O)ccc(C2=CC=CNC(=O)CC2C)c1F.
What is the InChIKey of 5-[2-fluoro-4-(2-hydroxypropoxy)-3-methylphenyl]-4-methyl-3,4-dihydro-1H-azocin-2-one?
The InChIKey is CNWLYAPECHBZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO3/c1-11-9-17(22)20-8-4-5-14(11)15-6-7-16(13(3)18(15)19)23-10-12(2)21/h4-8,11-12,21H,9-10H2,1-3H3,(H,20,22).
What are the key properties of 5-[2-fluoro-4-(2-hydroxypropoxy)-3-methylphenyl]-4-methyl-3,4-dihydro-1H-azocin-2-one?
5-[2-fluoro-4-(2-hydroxypropoxy)-3-methylphenyl]-4-methyl-3,4-dihydro-1H-azocin-2-one has a molecular weight of 319.38 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(2-hydroxypropoxy)-3-methylphenyl]-4-methyl-3,4-dihydro-1H-azocin-2-one is sourced from PubChem (CID 163492522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).