4-methyl-1-[(E)-3-phenylmethoxypent-2-en-4-ynyl]azetidin-2-one

C16H17NO2 — CID 135079170

IUPAC4-methyl-1-[(E)-3-phenylmethoxypent-2-en-4-ynyl]azetidin-2-one
SMILESC#C/C(=C\CN1C(=O)CC1C)OCc1ccccc1
InChIInChI=1S/C16H17NO2/c1-3-15(9-10-17-13(2)11-16(17)18)19-12-14-7-5-4-6-8-14/h1,4-9,13H,10-12H2,2H3/b15-9+
InChIKeyLOTBFJBBVSKJGT-OQLLNIDSSA-N
MW255.32 g/mol
LogP2.34
Rot. Bonds5

About 4-methyl-1-[(E)-3-phenylmethoxypent-2-en-4-ynyl]azetidin-2-one

4-methyl-1-[(E)-3-phenylmethoxypent-2-en-4-ynyl]azetidin-2-one (PubChem CID 135079170) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-methyl-1-[(E)-3-phenylmethoxypent-2-en-4-ynyl]azetidin-2-one.

Molecular Properties

Compound Name4-methyl-1-[(E)-3-phenylmethoxypent-2-en-4-ynyl]azetidin-2-one
PubChem CID135079170
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name4-methyl-1-[(E)-3-phenylmethoxypent-2-en-4-ynyl]azetidin-2-one
SMILESC#C/C(=C\CN1C(=O)CC1C)OCc1ccccc1
InChIInChI=1S/C16H17NO2/c1-3-15(9-10-17-13(2)11-16(17)18)19-12-14-7-5-4-6-8-14/h1,4-9,13H,10-12H2,2H3/b15-9+
InChIKeyLOTBFJBBVSKJGT-OQLLNIDSSA-N
XLogP2.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(E)-3-phenylmethoxypent-2-en-4-ynyl]azetidin-2-one?
The IUPAC name of 4-methyl-1-[(E)-3-phenylmethoxypent-2-en-4-ynyl]azetidin-2-one (CID 135079170) is 4-methyl-1-[(E)-3-phenylmethoxypent-2-en-4-ynyl]azetidin-2-one.
What is the SMILES notation for 4-methyl-1-[(E)-3-phenylmethoxypent-2-en-4-ynyl]azetidin-2-one?
The canonical SMILES for 4-methyl-1-[(E)-3-phenylmethoxypent-2-en-4-ynyl]azetidin-2-one is C#C/C(=C\CN1C(=O)CC1C)OCc1ccccc1.
What is the InChIKey of 4-methyl-1-[(E)-3-phenylmethoxypent-2-en-4-ynyl]azetidin-2-one?
The InChIKey is LOTBFJBBVSKJGT-OQLLNIDSSA-N. The full InChI is InChI=1S/C16H17NO2/c1-3-15(9-10-17-13(2)11-16(17)18)19-12-14-7-5-4-6-8-14/h1,4-9,13H,10-12H2,2H3/b15-9+.
What are the key properties of 4-methyl-1-[(E)-3-phenylmethoxypent-2-en-4-ynyl]azetidin-2-one?
4-methyl-1-[(E)-3-phenylmethoxypent-2-en-4-ynyl]azetidin-2-one has a molecular weight of 255.32 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(E)-3-phenylmethoxypent-2-en-4-ynyl]azetidin-2-one is sourced from PubChem (CID 135079170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).