1-[2-hydroxy-3-methyl-4-[[4-[3-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]phenyl]ethanone

C23H20N4O4 — CID 11690196

IUPAC1-[2-hydroxy-3-methyl-4-[[4-[3-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCc2ccc(Oc3cccc(-c4nn[nH]n4)c3)cc2)c(C)c1O
InChIInChI=1S/C23H20N4O4/c1-14-21(11-10-20(15(2)28)22(14)29)30-13-16-6-8-18(9-7-16)31-19-5-3-4-17(12-19)23-24-26-27-25-23/h3-12,29H,13H2,1-2H3,(H,24,25,26,27)
InChIKeyQIADWIHDXWIEST-UHFFFAOYSA-N
MW416.44 g/mol
LogP4.45
Rot. Bonds7

About 1-[2-hydroxy-3-methyl-4-[[4-[3-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]phenyl]ethanone

1-[2-hydroxy-3-methyl-4-[[4-[3-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]phenyl]ethanone (PubChem CID 11690196) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is 1-[2-hydroxy-3-methyl-4-[[4-[3-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-hydroxy-3-methyl-4-[[4-[3-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]phenyl]ethanone
PubChem CID11690196
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Name1-[2-hydroxy-3-methyl-4-[[4-[3-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCc2ccc(Oc3cccc(-c4nn[nH]n4)c3)cc2)c(C)c1O
InChIInChI=1S/C23H20N4O4/c1-14-21(11-10-20(15(2)28)22(14)29)30-13-16-6-8-18(9-7-16)31-19-5-3-4-17(12-19)23-24-26-27-25-23/h3-12,29H,13H2,1-2H3,(H,24,25,26,27)
InChIKeyQIADWIHDXWIEST-UHFFFAOYSA-N
XLogP4.45
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-methyl-4-[[4-[3-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]phenyl]ethanone?
The IUPAC name of 1-[2-hydroxy-3-methyl-4-[[4-[3-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]phenyl]ethanone (CID 11690196) is 1-[2-hydroxy-3-methyl-4-[[4-[3-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-hydroxy-3-methyl-4-[[4-[3-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-hydroxy-3-methyl-4-[[4-[3-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]phenyl]ethanone is CC(=O)c1ccc(OCc2ccc(Oc3cccc(-c4nn[nH]n4)c3)cc2)c(C)c1O.
What is the InChIKey of 1-[2-hydroxy-3-methyl-4-[[4-[3-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]phenyl]ethanone?
The InChIKey is QIADWIHDXWIEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4/c1-14-21(11-10-20(15(2)28)22(14)29)30-13-16-6-8-18(9-7-16)31-19-5-3-4-17(12-19)23-24-26-27-25-23/h3-12,29H,13H2,1-2H3,(H,24,25,26,27).
What are the key properties of 1-[2-hydroxy-3-methyl-4-[[4-[3-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]phenyl]ethanone?
1-[2-hydroxy-3-methyl-4-[[4-[3-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]phenyl]ethanone has a molecular weight of 416.44 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-methyl-4-[[4-[3-(2H-tetrazol-5-yl)phenoxy]phenyl]methoxy]phenyl]ethanone is sourced from PubChem (CID 11690196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).