1-[4-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]phenyl]butan-1-one

C21H21N3O4 — CID 45480024

IUPAC1-[4-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)cc1
InChIInChI=1S/C21H21N3O4/c1-2-3-20(26)15-6-10-19(11-7-15)28-14-17-12-24(23-22-17)13-21(27)16-4-8-18(25)9-5-16/h4-12,25H,2-3,13-14H2,1H3
InChIKeyDARHICFGDKBTFS-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.43
Rot. Bonds9

About 1-[4-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]phenyl]butan-1-one

1-[4-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]phenyl]butan-1-one (PubChem CID 45480024) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 1-[4-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]phenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]phenyl]butan-1-one
PubChem CID45480024
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name1-[4-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]phenyl]butan-1-one
SMILESCCCC(=O)c1ccc(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)cc1
InChIInChI=1S/C21H21N3O4/c1-2-3-20(26)15-6-10-19(11-7-15)28-14-17-12-24(23-22-17)13-21(27)16-4-8-18(25)9-5-16/h4-12,25H,2-3,13-14H2,1H3
InChIKeyDARHICFGDKBTFS-UHFFFAOYSA-N
XLogP3.43
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]phenyl]butan-1-one?
The IUPAC name of 1-[4-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]phenyl]butan-1-one (CID 45480024) is 1-[4-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]phenyl]butan-1-one.
What is the SMILES notation for 1-[4-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]phenyl]butan-1-one?
The canonical SMILES for 1-[4-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]phenyl]butan-1-one is CCCC(=O)c1ccc(OCc2cn(CC(=O)c3ccc(O)cc3)nn2)cc1.
What is the InChIKey of 1-[4-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]phenyl]butan-1-one?
The InChIKey is DARHICFGDKBTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-2-3-20(26)15-6-10-19(11-7-15)28-14-17-12-24(23-22-17)13-21(27)16-4-8-18(25)9-5-16/h4-12,25H,2-3,13-14H2,1H3.
What are the key properties of 1-[4-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]phenyl]butan-1-one?
1-[4-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]phenyl]butan-1-one has a molecular weight of 379.42 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-[2-(4-hydroxyphenyl)-2-oxoethyl]triazol-4-yl]methoxy]phenyl]butan-1-one is sourced from PubChem (CID 45480024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).