N-hydroxy-4-[[3-(4-methoxycarbonylphenoxy)-2-methyl-4-oxochromen-7-yl]oxymethyl]benzeneamine oxide

C25H21NO8 — CID 163141415

IUPACN-hydroxy-4-[[3-(4-methoxycarbonylphenoxy)-2-methyl-4-oxochromen-7-yl]oxymethyl]benzeneamine oxide
SMILESCOC(=O)c1ccc(Oc2c(C)oc3cc(OCc4ccc([NH+]([O-])O)cc4)ccc3c2=O)cc1
InChIInChI=1S/C25H21NO8/c1-15-24(34-19-9-5-17(6-10-19)25(28)31-2)23(27)21-12-11-20(13-22(21)33-15)32-14-16-3-7-18(8-4-16)26(29)30/h3-13,26,29H,14H2,1-2H3
InChIKeyJXEUJGIAKZNXLV-UHFFFAOYSA-N
MW463.44 g/mol
LogP3.66
Rot. Bonds7

About N-hydroxy-4-[[3-(4-methoxycarbonylphenoxy)-2-methyl-4-oxochromen-7-yl]oxymethyl]benzeneamine oxide

N-hydroxy-4-[[3-(4-methoxycarbonylphenoxy)-2-methyl-4-oxochromen-7-yl]oxymethyl]benzeneamine oxide (PubChem CID 163141415) has the molecular formula C25H21NO8 and a molecular weight of 463.44 g/mol. Its IUPAC name is N-hydroxy-4-[[3-(4-methoxycarbonylphenoxy)-2-methyl-4-oxochromen-7-yl]oxymethyl]benzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-4-[[3-(4-methoxycarbonylphenoxy)-2-methyl-4-oxochromen-7-yl]oxymethyl]benzeneamine oxide
PubChem CID163141415
Molecular FormulaC25H21NO8
Molecular Weight463.44 g/mol
Exact Mass463.13
IUPAC NameN-hydroxy-4-[[3-(4-methoxycarbonylphenoxy)-2-methyl-4-oxochromen-7-yl]oxymethyl]benzeneamine oxide
SMILESCOC(=O)c1ccc(Oc2c(C)oc3cc(OCc4ccc([NH+]([O-])O)cc4)ccc3c2=O)cc1
InChIInChI=1S/C25H21NO8/c1-15-24(34-19-9-5-17(6-10-19)25(28)31-2)23(27)21-12-11-20(13-22(21)33-15)32-14-16-3-7-18(8-4-16)26(29)30/h3-13,26,29H,14H2,1-2H3
InChIKeyJXEUJGIAKZNXLV-UHFFFAOYSA-N
XLogP3.66
TPSA122.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(2-methyl-4-oxo-3-phenoxychromen-7-yl)oxymethyl]benzoate
CID 1286937
ethyl 4-[2-methyl-7-[(4-methylphenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate
CID 2000239
methyl 4-[7-(2-chloropropanoyloxy)-2-methyl-4-oxochromen-3-yl]oxybenzoate
CID 110274745
ethyl 4-[2-methyl-7-[(2-methylphenyl)methoxy]-4-oxochromen-3-yl]oxybenzoate
CID 2005277
4-[7-(carboxymethoxy)-2-methyl-4-oxochromen-3-yl]oxybenzoic acid
CID 2322568
N-hydroxy-4-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxycarbonylbenzeneamine oxide
CID 163133949
N-hydroxy-4-[[3-(3-methoxyphenoxy)-4-oxochromen-7-yl]oxymethyl]benzeneamine oxide
CID 163121299
methyl 4-[2-methyl-4-oxo-7-[2-(2,3,4,5,6-pentafluorophenoxy)propanoyloxy]chromen-3-yl]oxybenzoate
CID 110274143
[3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl] 4-[hydroxy(oxido)amino]benzoate
CID 163152229
N-hydroxy-4-[(4-oxo-3-phenylchromen-7-yl)oxymethyl]benzeneamine oxide
CID 163174518
propyl 4-[7-[(2-chloro-4-fluorophenyl)methoxy]-2-methyl-4-oxochromen-3-yl]oxybenzoate
CID 2009831
methyl 4-(5,7-diacetyloxy-2-methyl-4-oxochromen-3-yl)oxybenzoate
CID 1190050

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[[3-(4-methoxycarbonylphenoxy)-2-methyl-4-oxochromen-7-yl]oxymethyl]benzeneamine oxide?
The IUPAC name of N-hydroxy-4-[[3-(4-methoxycarbonylphenoxy)-2-methyl-4-oxochromen-7-yl]oxymethyl]benzeneamine oxide (CID 163141415) is N-hydroxy-4-[[3-(4-methoxycarbonylphenoxy)-2-methyl-4-oxochromen-7-yl]oxymethyl]benzeneamine oxide.
What is the SMILES notation for N-hydroxy-4-[[3-(4-methoxycarbonylphenoxy)-2-methyl-4-oxochromen-7-yl]oxymethyl]benzeneamine oxide?
The canonical SMILES for N-hydroxy-4-[[3-(4-methoxycarbonylphenoxy)-2-methyl-4-oxochromen-7-yl]oxymethyl]benzeneamine oxide is COC(=O)c1ccc(Oc2c(C)oc3cc(OCc4ccc([NH+]([O-])O)cc4)ccc3c2=O)cc1.
What is the InChIKey of N-hydroxy-4-[[3-(4-methoxycarbonylphenoxy)-2-methyl-4-oxochromen-7-yl]oxymethyl]benzeneamine oxide?
The InChIKey is JXEUJGIAKZNXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO8/c1-15-24(34-19-9-5-17(6-10-19)25(28)31-2)23(27)21-12-11-20(13-22(21)33-15)32-14-16-3-7-18(8-4-16)26(29)30/h3-13,26,29H,14H2,1-2H3.
What are the key properties of N-hydroxy-4-[[3-(4-methoxycarbonylphenoxy)-2-methyl-4-oxochromen-7-yl]oxymethyl]benzeneamine oxide?
N-hydroxy-4-[[3-(4-methoxycarbonylphenoxy)-2-methyl-4-oxochromen-7-yl]oxymethyl]benzeneamine oxide has a molecular weight of 463.44 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[[3-(4-methoxycarbonylphenoxy)-2-methyl-4-oxochromen-7-yl]oxymethyl]benzeneamine oxide is sourced from PubChem (CID 163141415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).