methyl 4-[[4-[2-(2-amino-2-oxoethyl)tetrazol-5-yl]phenoxy]methyl]benzoate

C18H17N5O4 — CID 1267536

IUPACmethyl 4-[[4-[2-(2-amino-2-oxoethyl)tetrazol-5-yl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(-c3nnn(CC(N)=O)n3)cc2)cc1
InChIInChI=1S/C18H17N5O4/c1-26-18(25)14-4-2-12(3-5-14)11-27-15-8-6-13(7-9-15)17-20-22-23(21-17)10-16(19)24/h2-9H,10-11H2,1H3,(H2,19,24)
InChIKeyDMCMJTGWYYXPFY-UHFFFAOYSA-N
MW367.37 g/mol
LogP1.19
Rot. Bonds7

About methyl 4-[[4-[2-(2-amino-2-oxoethyl)tetrazol-5-yl]phenoxy]methyl]benzoate

methyl 4-[[4-[2-(2-amino-2-oxoethyl)tetrazol-5-yl]phenoxy]methyl]benzoate (PubChem CID 1267536) has the molecular formula C18H17N5O4 and a molecular weight of 367.37 g/mol. Its IUPAC name is methyl 4-[[4-[2-(2-amino-2-oxoethyl)tetrazol-5-yl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[2-(2-amino-2-oxoethyl)tetrazol-5-yl]phenoxy]methyl]benzoate
PubChem CID1267536
Molecular FormulaC18H17N5O4
Molecular Weight367.37 g/mol
Exact Mass367.13
IUPAC Namemethyl 4-[[4-[2-(2-amino-2-oxoethyl)tetrazol-5-yl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc(-c3nnn(CC(N)=O)n3)cc2)cc1
InChIInChI=1S/C18H17N5O4/c1-26-18(25)14-4-2-12(3-5-14)11-27-15-8-6-13(7-9-15)17-20-22-23(21-17)10-16(19)24/h2-9H,10-11H2,1H3,(H2,19,24)
InChIKeyDMCMJTGWYYXPFY-UHFFFAOYSA-N
XLogP1.19
TPSA122.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[4-[2-(2-amino-2-oxoethyl)tetrazol-5-yl]phenoxy]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[2-(2-amino-2-oxoethyl)tetrazol-5-yl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[2-(2-amino-2-oxoethyl)tetrazol-5-yl]phenoxy]methyl]benzoate (CID 1267536) is methyl 4-[[4-[2-(2-amino-2-oxoethyl)tetrazol-5-yl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[2-(2-amino-2-oxoethyl)tetrazol-5-yl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[2-(2-amino-2-oxoethyl)tetrazol-5-yl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccc(-c3nnn(CC(N)=O)n3)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[2-(2-amino-2-oxoethyl)tetrazol-5-yl]phenoxy]methyl]benzoate?
The InChIKey is DMCMJTGWYYXPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4/c1-26-18(25)14-4-2-12(3-5-14)11-27-15-8-6-13(7-9-15)17-20-22-23(21-17)10-16(19)24/h2-9H,10-11H2,1H3,(H2,19,24).
What are the key properties of methyl 4-[[4-[2-(2-amino-2-oxoethyl)tetrazol-5-yl]phenoxy]methyl]benzoate?
methyl 4-[[4-[2-(2-amino-2-oxoethyl)tetrazol-5-yl]phenoxy]methyl]benzoate has a molecular weight of 367.37 g/mol, XLogP of 1.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[2-(2-amino-2-oxoethyl)tetrazol-5-yl]phenoxy]methyl]benzoate is sourced from PubChem (CID 1267536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).