4-[1-(2,4-dimethylbenzoyl)azetidin-3-yl]oxy-6-methylpyran-2-one

C18H19NO4 — CID 121155598

IUPAC4-[1-(2,4-dimethylbenzoyl)azetidin-3-yl]oxy-6-methylpyran-2-one
SMILESCc1ccc(C(=O)N2CC(Oc3cc(C)oc(=O)c3)C2)c(C)c1
InChIInChI=1S/C18H19NO4/c1-11-4-5-16(12(2)6-11)18(21)19-9-15(10-19)23-14-7-13(3)22-17(20)8-14/h4-8,15H,9-10H2,1-3H3
InChIKeyGNAHTEAGXKDADO-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.47
Rot. Bonds3

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

4-[1-(2,4-dimethylbenzoyl)azetidin-3-yl]oxy-6-methylpyran-2-one (PubChem CID 121155598) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 4-[1-(2,4-dimethylbenzoyl)azetidin-3-yl]oxy-6-methylpyran-2-one.

Molecular Properties

Compound Name4-[1-(2,4-dimethylbenzoyl)azetidin-3-yl]oxy-6-methylpyran-2-one
PubChem CID121155598
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name4-[1-(2,4-dimethylbenzoyl)azetidin-3-yl]oxy-6-methylpyran-2-one
SMILESCc1ccc(C(=O)N2CC(Oc3cc(C)oc(=O)c3)C2)c(C)c1
InChIInChI=1S/C18H19NO4/c1-11-4-5-16(12(2)6-11)18(21)19-9-15(10-19)23-14-7-13(3)22-17(20)8-14/h4-8,15H,9-10H2,1-3H3
InChIKeyGNAHTEAGXKDADO-UHFFFAOYSA-N
XLogP2.47
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(1H-indole-6-carbonyl)azetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155565
4-[1-(2H-benzotriazole-5-carbonyl)azetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155573
4-[1-(2,4-dichlorobenzoyl)pyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628714
4-[1-(6-methoxy-1H-indole-2-carbonyl)azetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155632
4-[1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155625
4-[1-[4-(4-fluorophenyl)-1H-pyrrole-2-carbonyl]azetidin-3-yl]oxy-6-methylpyran-2-one
CID 121155545
6-methyl-4-[(3R)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]oxypyran-2-one
CID 129410643
6-methyl-4-[(3R)-1-(5-methylthiophene-2-carbonyl)pyrrolidin-3-yl]oxypyran-2-one
CID 99877879
2,5-dimethyl-N-[2-[3-(2-methyl-6-oxopyran-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 90628600
(2,4-dimethylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 925313
(2,4-dimethylphenyl)-pyrrolidin-1-ylmethanone
CID 925317
1-(2,4-dimethylbenzoyl)piperidin-4-one
CID 24709834

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-dimethylbenzoyl)azetidin-3-yl]oxy-6-methylpyran-2-one?
The IUPAC name of 4-[1-(2,4-dimethylbenzoyl)azetidin-3-yl]oxy-6-methylpyran-2-one (CID 121155598) is 4-[1-(2,4-dimethylbenzoyl)azetidin-3-yl]oxy-6-methylpyran-2-one.
What is the SMILES notation for 4-[1-(2,4-dimethylbenzoyl)azetidin-3-yl]oxy-6-methylpyran-2-one?
The canonical SMILES for 4-[1-(2,4-dimethylbenzoyl)azetidin-3-yl]oxy-6-methylpyran-2-one is Cc1ccc(C(=O)N2CC(Oc3cc(C)oc(=O)c3)C2)c(C)c1.
What is the InChIKey of 4-[1-(2,4-dimethylbenzoyl)azetidin-3-yl]oxy-6-methylpyran-2-one?
The InChIKey is GNAHTEAGXKDADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-11-4-5-16(12(2)6-11)18(21)19-9-15(10-19)23-14-7-13(3)22-17(20)8-14/h4-8,15H,9-10H2,1-3H3.
What are the key properties of 4-[1-(2,4-dimethylbenzoyl)azetidin-3-yl]oxy-6-methylpyran-2-one?
4-[1-(2,4-dimethylbenzoyl)azetidin-3-yl]oxy-6-methylpyran-2-one has a molecular weight of 313.35 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,4-dimethylbenzoyl)azetidin-3-yl]oxy-6-methylpyran-2-one is sourced from PubChem (CID 121155598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).