methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-phenoxyazetidin-2-yl]benzoate

C27H27NO6 — CID 2960428

IUPACmethyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-phenoxyazetidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(Oc3ccccc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C27H27NO6/c1-31-22-14-9-18(17-23(22)32-2)15-16-28-24(19-10-12-20(13-11-19)27(30)33-3)25(26(28)29)34-21-7-5-4-6-8-21/h4-14,17,24-25H,15-16H2,1-3H3
InChIKeyBSOSLDZEXUMVNX-UHFFFAOYSA-N
MW461.51 g/mol
LogP4.06
Rot. Bonds9

About methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-phenoxyazetidin-2-yl]benzoate

methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-phenoxyazetidin-2-yl]benzoate (PubChem CID 2960428) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-phenoxyazetidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-phenoxyazetidin-2-yl]benzoate
PubChem CID2960428
Molecular FormulaC27H27NO6
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Namemethyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-phenoxyazetidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(Oc3ccccc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C27H27NO6/c1-31-22-14-9-18(17-23(22)32-2)15-16-28-24(19-10-12-20(13-11-19)27(30)33-3)25(26(28)29)34-21-7-5-4-6-8-21/h4-14,17,24-25H,15-16H2,1-3H3
InChIKeyBSOSLDZEXUMVNX-UHFFFAOYSA-N
XLogP4.06
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-phenoxyazetidin-2-yl]benzoate?
The IUPAC name of methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-phenoxyazetidin-2-yl]benzoate (CID 2960428) is methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-phenoxyazetidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-phenoxyazetidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-phenoxyazetidin-2-yl]benzoate is COC(=O)c1ccc(C2C(Oc3ccccc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-phenoxyazetidin-2-yl]benzoate?
The InChIKey is BSOSLDZEXUMVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO6/c1-31-22-14-9-18(17-23(22)32-2)15-16-28-24(19-10-12-20(13-11-19)27(30)33-3)25(26(28)29)34-21-7-5-4-6-8-21/h4-14,17,24-25H,15-16H2,1-3H3.
What are the key properties of methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-phenoxyazetidin-2-yl]benzoate?
methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-phenoxyazetidin-2-yl]benzoate has a molecular weight of 461.51 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3-phenoxyazetidin-2-yl]benzoate is sourced from PubChem (CID 2960428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).