4-[1-[3-(2-ethoxyphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyran-2-one

C20H23NO5 — CID 121155512

IUPAC4-[1-[3-(2-ethoxyphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyran-2-one
SMILESCCOc1ccccc1CCC(=O)N1CC(Oc2cc(C)oc(=O)c2)C1
InChIInChI=1S/C20H23NO5/c1-3-24-18-7-5-4-6-15(18)8-9-19(22)21-12-17(13-21)26-16-10-14(2)25-20(23)11-16/h4-7,10-11,17H,3,8-9,12-13H2,1-2H3
InChIKeyIYYCQKZTIGKSMH-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.57
Rot. Bonds7

About 4-[1-[3-(2-ethoxyphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyran-2-one

4-[1-[3-(2-ethoxyphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyran-2-one (PubChem CID 121155512) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-[1-[3-(2-ethoxyphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyran-2-one.

Molecular Properties

Compound Name4-[1-[3-(2-ethoxyphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyran-2-one
PubChem CID121155512
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name4-[1-[3-(2-ethoxyphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyran-2-one
SMILESCCOc1ccccc1CCC(=O)N1CC(Oc2cc(C)oc(=O)c2)C1
InChIInChI=1S/C20H23NO5/c1-3-24-18-7-5-4-6-15(18)8-9-19(22)21-12-17(13-21)26-16-10-14(2)25-20(23)11-16/h4-7,10-11,17H,3,8-9,12-13H2,1-2H3
InChIKeyIYYCQKZTIGKSMH-UHFFFAOYSA-N
XLogP2.57
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-methyl-4-[1-[3-(2,4,6-trimethoxyphenyl)propanoyl]azetidin-3-yl]oxypyran-2-one
CID 121155523
4-[1-[3-(3-bromo-4-methoxyphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155505
4-[1-[3-(4-bromophenyl)propanoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628629
4-[1-[3-(5-bromo-2-methoxyphenyl)propanoyl]piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90629033
3-[[1-[3-(2-ethoxyphenyl)propanoyl]azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione
CID 121022574
1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-3-(2-ethoxyphenyl)propan-1-one
CID 121197452
4-[1-(2-ethoxyphenyl)sulfonylpyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628865
6-methyl-4-[1-(5-phenylpentanoyl)piperidin-4-yl]oxypyran-2-one
CID 90629096
1-(4-acetyl-1,4-diazepan-1-yl)-3-(2-ethoxyphenyl)propan-1-one
CID 134061684
3-(2-ethoxyphenyl)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one
CID 81197579
3-(2-ethoxyphenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one
CID 121154758
4-[1-(2H-benzotriazole-5-carbonyl)azetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155573

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(2-ethoxyphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyran-2-one?
The IUPAC name of 4-[1-[3-(2-ethoxyphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyran-2-one (CID 121155512) is 4-[1-[3-(2-ethoxyphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyran-2-one.
What is the SMILES notation for 4-[1-[3-(2-ethoxyphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyran-2-one?
The canonical SMILES for 4-[1-[3-(2-ethoxyphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyran-2-one is CCOc1ccccc1CCC(=O)N1CC(Oc2cc(C)oc(=O)c2)C1.
What is the InChIKey of 4-[1-[3-(2-ethoxyphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyran-2-one?
The InChIKey is IYYCQKZTIGKSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-3-24-18-7-5-4-6-15(18)8-9-19(22)21-12-17(13-21)26-16-10-14(2)25-20(23)11-16/h4-7,10-11,17H,3,8-9,12-13H2,1-2H3.
What are the key properties of 4-[1-[3-(2-ethoxyphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyran-2-one?
4-[1-[3-(2-ethoxyphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyran-2-one has a molecular weight of 357.41 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(2-ethoxyphenyl)propanoyl]azetidin-3-yl]oxy-6-methylpyran-2-one is sourced from PubChem (CID 121155512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).