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

C28H29NO7 — CID 5210577

IUPACmethyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenoxy)-4-oxoazetidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(Oc3ccc(OC)cc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C28H29NO7/c1-32-21-10-12-22(13-11-21)36-26-25(19-6-8-20(9-7-19)28(31)35-4)29(27(26)30)16-15-18-5-14-23(33-2)24(17-18)34-3/h5-14,17,25-26H,15-16H2,1-4H3
InChIKeyNJTVDSRJSONYRA-UHFFFAOYSA-N
MW491.54 g/mol
LogP4.07
Rot. Bonds10

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

methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenoxy)-4-oxoazetidin-2-yl]benzoate (PubChem CID 5210577) has the molecular formula C28H29NO7 and a molecular weight of 491.54 g/mol. Its IUPAC name is methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenoxy)-4-oxoazetidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenoxy)-4-oxoazetidin-2-yl]benzoate
PubChem CID5210577
Molecular FormulaC28H29NO7
Molecular Weight491.54 g/mol
Exact Mass491.19
IUPAC Namemethyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenoxy)-4-oxoazetidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(Oc3ccc(OC)cc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C28H29NO7/c1-32-21-10-12-22(13-11-21)36-26-25(19-6-8-20(9-7-19)28(31)35-4)29(27(26)30)16-15-18-5-14-23(33-2)24(17-18)34-3/h5-14,17,25-26H,15-16H2,1-4H3
InChIKeyNJTVDSRJSONYRA-UHFFFAOYSA-N
XLogP4.07
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenoxy)-4-oxoazetidin-2-yl]benzoate?
The IUPAC name of methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenoxy)-4-oxoazetidin-2-yl]benzoate (CID 5210577) is methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenoxy)-4-oxoazetidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenoxy)-4-oxoazetidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenoxy)-4-oxoazetidin-2-yl]benzoate is COC(=O)c1ccc(C2C(Oc3ccc(OC)cc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenoxy)-4-oxoazetidin-2-yl]benzoate?
The InChIKey is NJTVDSRJSONYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO7/c1-32-21-10-12-22(13-11-21)36-26-25(19-6-8-20(9-7-19)28(31)35-4)29(27(26)30)16-15-18-5-14-23(33-2)24(17-18)34-3/h5-14,17,25-26H,15-16H2,1-4H3.
What are the key properties of methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenoxy)-4-oxoazetidin-2-yl]benzoate?
methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenoxy)-4-oxoazetidin-2-yl]benzoate has a molecular weight of 491.54 g/mol, XLogP of 4.07, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenoxy)-4-oxoazetidin-2-yl]benzoate is sourced from PubChem (CID 5210577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).