4-[[4-[4-[4-hydroxy-3-[2-(hydroxymethyl)imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]methyl]azetidin-2-one

C24H23N3O4 — CID 177227610

IUPAC4-[[4-[4-[4-hydroxy-3-[2-(hydroxymethyl)imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]methyl]azetidin-2-one
SMILESO=C1CC(COc2ccc(-c3ccc(C#CC(CO)n4ccnc4CO)cc3)cc2)N1
InChIInChI=1S/C24H23N3O4/c28-14-21(27-12-11-25-23(27)15-29)8-3-17-1-4-18(5-2-17)19-6-9-22(10-7-19)31-16-20-13-24(30)26-20/h1-2,4-7,9-12,20-21,28-29H,13-16H2,(H,26,30)
InChIKeyLORLBYLIXKUFGG-UHFFFAOYSA-N
MW417.47 g/mol
LogP1.89
Rot. Bonds7

About 4-[[4-[4-[4-hydroxy-3-[2-(hydroxymethyl)imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]methyl]azetidin-2-one

4-[[4-[4-[4-hydroxy-3-[2-(hydroxymethyl)imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]methyl]azetidin-2-one (PubChem CID 177227610) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is 4-[[4-[4-[4-hydroxy-3-[2-(hydroxymethyl)imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]methyl]azetidin-2-one.

Molecular Properties

Compound Name4-[[4-[4-[4-hydroxy-3-[2-(hydroxymethyl)imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]methyl]azetidin-2-one
PubChem CID177227610
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name4-[[4-[4-[4-hydroxy-3-[2-(hydroxymethyl)imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]methyl]azetidin-2-one
SMILESO=C1CC(COc2ccc(-c3ccc(C#CC(CO)n4ccnc4CO)cc3)cc2)N1
InChIInChI=1S/C24H23N3O4/c28-14-21(27-12-11-25-23(27)15-29)8-3-17-1-4-18(5-2-17)19-6-9-22(10-7-19)31-16-20-13-24(30)26-20/h1-2,4-7,9-12,20-21,28-29H,13-16H2,(H,26,30)
InChIKeyLORLBYLIXKUFGG-UHFFFAOYSA-N
XLogP1.89
TPSA96.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[4-hydroxy-3-[2-(hydroxymethyl)imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]methyl]azetidin-2-one?
The IUPAC name of 4-[[4-[4-[4-hydroxy-3-[2-(hydroxymethyl)imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]methyl]azetidin-2-one (CID 177227610) is 4-[[4-[4-[4-hydroxy-3-[2-(hydroxymethyl)imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]methyl]azetidin-2-one.
What is the SMILES notation for 4-[[4-[4-[4-hydroxy-3-[2-(hydroxymethyl)imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]methyl]azetidin-2-one?
The canonical SMILES for 4-[[4-[4-[4-hydroxy-3-[2-(hydroxymethyl)imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]methyl]azetidin-2-one is O=C1CC(COc2ccc(-c3ccc(C#CC(CO)n4ccnc4CO)cc3)cc2)N1.
What is the InChIKey of 4-[[4-[4-[4-hydroxy-3-[2-(hydroxymethyl)imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]methyl]azetidin-2-one?
The InChIKey is LORLBYLIXKUFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4/c28-14-21(27-12-11-25-23(27)15-29)8-3-17-1-4-18(5-2-17)19-6-9-22(10-7-19)31-16-20-13-24(30)26-20/h1-2,4-7,9-12,20-21,28-29H,13-16H2,(H,26,30).
What are the key properties of 4-[[4-[4-[4-hydroxy-3-[2-(hydroxymethyl)imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]methyl]azetidin-2-one?
4-[[4-[4-[4-hydroxy-3-[2-(hydroxymethyl)imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]methyl]azetidin-2-one has a molecular weight of 417.47 g/mol, XLogP of 1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[4-hydroxy-3-[2-(hydroxymethyl)imidazol-1-yl]but-1-ynyl]phenyl]phenoxy]methyl]azetidin-2-one is sourced from PubChem (CID 177227610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).