methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenoxy)-4-oxoazetidin-2-yl]benzoate

C28H29NO6 — CID 2952618

IUPACmethyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenoxy)-4-oxoazetidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(Oc3ccccc3C)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C28H29NO6/c1-18-7-5-6-8-22(18)35-26-25(20-10-12-21(13-11-20)28(31)34-4)29(27(26)30)16-15-19-9-14-23(32-2)24(17-19)33-3/h5-14,17,25-26H,15-16H2,1-4H3
InChIKeyXIBZXEOFIUMDCJ-UHFFFAOYSA-N
MW475.54 g/mol
LogP4.37
Rot. Bonds9

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

methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenoxy)-4-oxoazetidin-2-yl]benzoate (PubChem CID 2952618) has the molecular formula C28H29NO6 and a molecular weight of 475.54 g/mol. Its IUPAC name is methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenoxy)-4-oxoazetidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenoxy)-4-oxoazetidin-2-yl]benzoate
PubChem CID2952618
Molecular FormulaC28H29NO6
Molecular Weight475.54 g/mol
Exact Mass475.20
IUPAC Namemethyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenoxy)-4-oxoazetidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(Oc3ccccc3C)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C28H29NO6/c1-18-7-5-6-8-22(18)35-26-25(20-10-12-21(13-11-20)28(31)34-4)29(27(26)30)16-15-19-9-14-23(32-2)24(17-19)33-3/h5-14,17,25-26H,15-16H2,1-4H3
InChIKeyXIBZXEOFIUMDCJ-UHFFFAOYSA-N
XLogP4.37
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 54.37
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]-3-(2-methylphenoxy)-4-oxoazetidin-2-yl]benzoate?
The IUPAC name of methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenoxy)-4-oxoazetidin-2-yl]benzoate (CID 2952618) is methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenoxy)-4-oxoazetidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenoxy)-4-oxoazetidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenoxy)-4-oxoazetidin-2-yl]benzoate is COC(=O)c1ccc(C2C(Oc3ccccc3C)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenoxy)-4-oxoazetidin-2-yl]benzoate?
The InChIKey is XIBZXEOFIUMDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO6/c1-18-7-5-6-8-22(18)35-26-25(20-10-12-21(13-11-20)28(31)34-4)29(27(26)30)16-15-19-9-14-23(32-2)24(17-19)33-3/h5-14,17,25-26H,15-16H2,1-4H3.
What are the key properties of methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenoxy)-4-oxoazetidin-2-yl]benzoate?
methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylphenoxy)-4-oxoazetidin-2-yl]benzoate has a molecular weight of 475.54 g/mol, XLogP of 4.37, 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]-3-(2-methylphenoxy)-4-oxoazetidin-2-yl]benzoate is sourced from PubChem (CID 2952618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).