4-(1,3-benzodioxol-5-yl)-1-[2-(4-methoxyphenyl)ethyl]-3-phenoxyazetidin-2-one

C25H23NO5 — CID 4317909

IUPAC4-(1,3-benzodioxol-5-yl)-1-[2-(4-methoxyphenyl)ethyl]-3-phenoxyazetidin-2-one
SMILESCOc1ccc(CCN2C(=O)C(Oc3ccccc3)C2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H23NO5/c1-28-19-10-7-17(8-11-19)13-14-26-23(18-9-12-21-22(15-18)30-16-29-21)24(25(26)27)31-20-5-3-2-4-6-20/h2-12,15,23-24H,13-14,16H2,1H3
InChIKeyLXGQZJHCEHNGSS-UHFFFAOYSA-N
MW417.46 g/mol
LogP4.00
Rot. Bonds7

About 4-(1,3-benzodioxol-5-yl)-1-[2-(4-methoxyphenyl)ethyl]-3-phenoxyazetidin-2-one

4-(1,3-benzodioxol-5-yl)-1-[2-(4-methoxyphenyl)ethyl]-3-phenoxyazetidin-2-one (PubChem CID 4317909) has the molecular formula C25H23NO5 and a molecular weight of 417.46 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1-[2-(4-methoxyphenyl)ethyl]-3-phenoxyazetidin-2-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-1-[2-(4-methoxyphenyl)ethyl]-3-phenoxyazetidin-2-one
PubChem CID4317909
Molecular FormulaC25H23NO5
Molecular Weight417.46 g/mol
Exact Mass417.16
IUPAC Name4-(1,3-benzodioxol-5-yl)-1-[2-(4-methoxyphenyl)ethyl]-3-phenoxyazetidin-2-one
SMILESCOc1ccc(CCN2C(=O)C(Oc3ccccc3)C2c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H23NO5/c1-28-19-10-7-17(8-11-19)13-14-26-23(18-9-12-21-22(15-18)30-16-29-21)24(25(26)27)31-20-5-3-2-4-6-20/h2-12,15,23-24H,13-14,16H2,1H3
InChIKeyLXGQZJHCEHNGSS-UHFFFAOYSA-N
XLogP4.00
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-[2-(4-methoxyphenyl)ethyl]-3-phenoxyazetidin-2-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-[2-(4-methoxyphenyl)ethyl]-3-phenoxyazetidin-2-one (CID 4317909) is 4-(1,3-benzodioxol-5-yl)-1-[2-(4-methoxyphenyl)ethyl]-3-phenoxyazetidin-2-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-1-[2-(4-methoxyphenyl)ethyl]-3-phenoxyazetidin-2-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-1-[2-(4-methoxyphenyl)ethyl]-3-phenoxyazetidin-2-one is COc1ccc(CCN2C(=O)C(Oc3ccccc3)C2c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-1-[2-(4-methoxyphenyl)ethyl]-3-phenoxyazetidin-2-one?
The InChIKey is LXGQZJHCEHNGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5/c1-28-19-10-7-17(8-11-19)13-14-26-23(18-9-12-21-22(15-18)30-16-29-21)24(25(26)27)31-20-5-3-2-4-6-20/h2-12,15,23-24H,13-14,16H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-1-[2-(4-methoxyphenyl)ethyl]-3-phenoxyazetidin-2-one?
4-(1,3-benzodioxol-5-yl)-1-[2-(4-methoxyphenyl)ethyl]-3-phenoxyazetidin-2-one has a molecular weight of 417.46 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-1-[2-(4-methoxyphenyl)ethyl]-3-phenoxyazetidin-2-one is sourced from PubChem (CID 4317909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).