N-hydroxy-4-[[3-hydroxy-4-[4-(2-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]methyl]benzeneamine oxide

C24H22N2O6 — CID 163119174

IUPACN-hydroxy-4-[[3-hydroxy-4-[4-(2-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]methyl]benzeneamine oxide
SMILESCOc1ccccc1-c1c(C)noc1-c1ccc(OCc2ccc([NH+]([O-])O)cc2)cc1O
InChIInChI=1S/C24H22N2O6/c1-15-23(20-5-3-4-6-22(20)30-2)24(32-25-15)19-12-11-18(13-21(19)27)31-14-16-7-9-17(10-8-16)26(28)29/h3-13,26-28H,14H2,1-2H3
InChIKeyAXDOQVSVLTZDLT-UHFFFAOYSA-N
MW434.45 g/mol
LogP4.01
Rot. Bonds7

About N-hydroxy-4-[[3-hydroxy-4-[4-(2-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]methyl]benzeneamine oxide

N-hydroxy-4-[[3-hydroxy-4-[4-(2-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]methyl]benzeneamine oxide (PubChem CID 163119174) has the molecular formula C24H22N2O6 and a molecular weight of 434.45 g/mol. Its IUPAC name is N-hydroxy-4-[[3-hydroxy-4-[4-(2-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]methyl]benzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-4-[[3-hydroxy-4-[4-(2-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]methyl]benzeneamine oxide
PubChem CID163119174
Molecular FormulaC24H22N2O6
Molecular Weight434.45 g/mol
Exact Mass434.15
IUPAC NameN-hydroxy-4-[[3-hydroxy-4-[4-(2-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]methyl]benzeneamine oxide
SMILESCOc1ccccc1-c1c(C)noc1-c1ccc(OCc2ccc([NH+]([O-])O)cc2)cc1O
InChIInChI=1S/C24H22N2O6/c1-15-23(20-5-3-4-6-22(20)30-2)24(32-25-15)19-12-11-18(13-21(19)27)31-14-16-7-9-17(10-8-16)26(28)29/h3-13,26-28H,14H2,1-2H3
InChIKeyAXDOQVSVLTZDLT-UHFFFAOYSA-N
XLogP4.01
TPSA112.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[[3-hydroxy-4-[4-(2-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]methyl]benzeneamine oxide?
The IUPAC name of N-hydroxy-4-[[3-hydroxy-4-[4-(2-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]methyl]benzeneamine oxide (CID 163119174) is N-hydroxy-4-[[3-hydroxy-4-[4-(2-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]methyl]benzeneamine oxide.
What is the SMILES notation for N-hydroxy-4-[[3-hydroxy-4-[4-(2-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]methyl]benzeneamine oxide?
The canonical SMILES for N-hydroxy-4-[[3-hydroxy-4-[4-(2-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]methyl]benzeneamine oxide is COc1ccccc1-c1c(C)noc1-c1ccc(OCc2ccc([NH+]([O-])O)cc2)cc1O.
What is the InChIKey of N-hydroxy-4-[[3-hydroxy-4-[4-(2-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]methyl]benzeneamine oxide?
The InChIKey is AXDOQVSVLTZDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O6/c1-15-23(20-5-3-4-6-22(20)30-2)24(32-25-15)19-12-11-18(13-21(19)27)31-14-16-7-9-17(10-8-16)26(28)29/h3-13,26-28H,14H2,1-2H3.
What are the key properties of N-hydroxy-4-[[3-hydroxy-4-[4-(2-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]methyl]benzeneamine oxide?
N-hydroxy-4-[[3-hydroxy-4-[4-(2-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]methyl]benzeneamine oxide has a molecular weight of 434.45 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[[3-hydroxy-4-[4-(2-methoxyphenyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]methyl]benzeneamine oxide is sourced from PubChem (CID 163119174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).