2-[4-[(4-acetyl-2-methoxyphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone

C20H19N3O5 — CID 45480010

IUPAC2-[4-[(4-acetyl-2-methoxyphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone
SMILESCOc1cc(C(C)=O)ccc1OCc1cn(CC(=O)c2ccc(O)cc2)nn1
InChIInChI=1S/C20H19N3O5/c1-13(24)15-5-8-19(20(9-15)27-2)28-12-16-10-23(22-21-16)11-18(26)14-3-6-17(25)7-4-14/h3-10,25H,11-12H2,1-2H3
InChIKeyQSVLJWVXHIJESX-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.66
Rot. Bonds8

About 2-[4-[(4-acetyl-2-methoxyphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone

2-[4-[(4-acetyl-2-methoxyphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone (PubChem CID 45480010) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 2-[4-[(4-acetyl-2-methoxyphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[4-[(4-acetyl-2-methoxyphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone
PubChem CID45480010
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name2-[4-[(4-acetyl-2-methoxyphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone
SMILESCOc1cc(C(C)=O)ccc1OCc1cn(CC(=O)c2ccc(O)cc2)nn1
InChIInChI=1S/C20H19N3O5/c1-13(24)15-5-8-19(20(9-15)27-2)28-12-16-10-23(22-21-16)11-18(26)14-3-6-17(25)7-4-14/h3-10,25H,11-12H2,1-2H3
InChIKeyQSVLJWVXHIJESX-UHFFFAOYSA-N
XLogP2.66
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(4-acetyl-2-methoxyphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone 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 2-[4-[(4-acetyl-2-methoxyphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone?
The IUPAC name of 2-[4-[(4-acetyl-2-methoxyphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone (CID 45480010) is 2-[4-[(4-acetyl-2-methoxyphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone.
What is the SMILES notation for 2-[4-[(4-acetyl-2-methoxyphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone?
The canonical SMILES for 2-[4-[(4-acetyl-2-methoxyphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone is COc1cc(C(C)=O)ccc1OCc1cn(CC(=O)c2ccc(O)cc2)nn1.
What is the InChIKey of 2-[4-[(4-acetyl-2-methoxyphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone?
The InChIKey is QSVLJWVXHIJESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-13(24)15-5-8-19(20(9-15)27-2)28-12-16-10-23(22-21-16)11-18(26)14-3-6-17(25)7-4-14/h3-10,25H,11-12H2,1-2H3.
What are the key properties of 2-[4-[(4-acetyl-2-methoxyphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone?
2-[4-[(4-acetyl-2-methoxyphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone has a molecular weight of 381.39 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-acetyl-2-methoxyphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone is sourced from PubChem (CID 45480010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).