methyl 1-[[4-[2-(4-methoxyphenyl)-1,3-selenazol-5-yl]phenyl]methyl]azetidine-3-carboxylate

C22H22N2O3Se — CID 166559067

IUPACmethyl 1-[[4-[2-(4-methoxyphenyl)-1,3-selenazol-5-yl]phenyl]methyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2ccc(-c3cnc(-c4ccc(OC)cc4)[se]3)cc2)C1
InChIInChI=1S/C22H22N2O3Se/c1-26-19-9-7-17(8-10-19)21-23-11-20(28-21)16-5-3-15(4-6-16)12-24-13-18(14-24)22(25)27-2/h3-11,18H,12-14H2,1-2H3
InChIKeyNWNYQGWINBONLJ-UHFFFAOYSA-N
MW441.39 g/mol
LogP3.09
Rot. Bonds6

About methyl 1-[[4-[2-(4-methoxyphenyl)-1,3-selenazol-5-yl]phenyl]methyl]azetidine-3-carboxylate

methyl 1-[[4-[2-(4-methoxyphenyl)-1,3-selenazol-5-yl]phenyl]methyl]azetidine-3-carboxylate (PubChem CID 166559067) has the molecular formula C22H22N2O3Se and a molecular weight of 441.39 g/mol. Its IUPAC name is methyl 1-[[4-[2-(4-methoxyphenyl)-1,3-selenazol-5-yl]phenyl]methyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[4-[2-(4-methoxyphenyl)-1,3-selenazol-5-yl]phenyl]methyl]azetidine-3-carboxylate
PubChem CID166559067
Molecular FormulaC22H22N2O3Se
Molecular Weight441.39 g/mol
Exact Mass442.08
IUPAC Namemethyl 1-[[4-[2-(4-methoxyphenyl)-1,3-selenazol-5-yl]phenyl]methyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2ccc(-c3cnc(-c4ccc(OC)cc4)[se]3)cc2)C1
InChIInChI=1S/C22H22N2O3Se/c1-26-19-9-7-17(8-10-19)21-23-11-20(28-21)16-5-3-15(4-6-16)12-24-13-18(14-24)22(25)27-2/h3-11,18H,12-14H2,1-2H3
InChIKeyNWNYQGWINBONLJ-UHFFFAOYSA-N
XLogP3.09
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.39
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-[2-(4-methoxyphenyl)-1,3-selenazol-5-yl]phenyl]methyl]azetidine-3-carboxylate?
The IUPAC name of methyl 1-[[4-[2-(4-methoxyphenyl)-1,3-selenazol-5-yl]phenyl]methyl]azetidine-3-carboxylate (CID 166559067) is methyl 1-[[4-[2-(4-methoxyphenyl)-1,3-selenazol-5-yl]phenyl]methyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-[[4-[2-(4-methoxyphenyl)-1,3-selenazol-5-yl]phenyl]methyl]azetidine-3-carboxylate?
The canonical SMILES for methyl 1-[[4-[2-(4-methoxyphenyl)-1,3-selenazol-5-yl]phenyl]methyl]azetidine-3-carboxylate is COC(=O)C1CN(Cc2ccc(-c3cnc(-c4ccc(OC)cc4)[se]3)cc2)C1.
What is the InChIKey of methyl 1-[[4-[2-(4-methoxyphenyl)-1,3-selenazol-5-yl]phenyl]methyl]azetidine-3-carboxylate?
The InChIKey is NWNYQGWINBONLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3Se/c1-26-19-9-7-17(8-10-19)21-23-11-20(28-21)16-5-3-15(4-6-16)12-24-13-18(14-24)22(25)27-2/h3-11,18H,12-14H2,1-2H3.
What are the key properties of methyl 1-[[4-[2-(4-methoxyphenyl)-1,3-selenazol-5-yl]phenyl]methyl]azetidine-3-carboxylate?
methyl 1-[[4-[2-(4-methoxyphenyl)-1,3-selenazol-5-yl]phenyl]methyl]azetidine-3-carboxylate has a molecular weight of 441.39 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-[2-(4-methoxyphenyl)-1,3-selenazol-5-yl]phenyl]methyl]azetidine-3-carboxylate is sourced from PubChem (CID 166559067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).