4-[(6-bromo-3-ethoxycarbonyl-2-phenyl-1-benzofuran-5-yl)oxymethyl]-N-hydroxybenzeneamine oxide

C24H20BrNO6 — CID 163156966

IUPAC4-[(6-bromo-3-ethoxycarbonyl-2-phenyl-1-benzofuran-5-yl)oxymethyl]-N-hydroxybenzeneamine oxide
SMILESCCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(OCc3ccc([NH+]([O-])O)cc3)cc12
InChIInChI=1S/C24H20BrNO6/c1-2-30-24(27)22-18-12-21(31-14-15-8-10-17(11-9-15)26(28)29)19(25)13-20(18)32-23(22)16-6-4-3-5-7-16/h3-13,26,28H,2,14H2,1H3
InChIKeyPMOFVMPBFAVNHK-UHFFFAOYSA-N
MW498.33 g/mol
LogP5.02
Rot. Bonds7

About 4-[(6-bromo-3-ethoxycarbonyl-2-phenyl-1-benzofuran-5-yl)oxymethyl]-N-hydroxybenzeneamine oxide

4-[(6-bromo-3-ethoxycarbonyl-2-phenyl-1-benzofuran-5-yl)oxymethyl]-N-hydroxybenzeneamine oxide (PubChem CID 163156966) has the molecular formula C24H20BrNO6 and a molecular weight of 498.33 g/mol. Its IUPAC name is 4-[(6-bromo-3-ethoxycarbonyl-2-phenyl-1-benzofuran-5-yl)oxymethyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-[(6-bromo-3-ethoxycarbonyl-2-phenyl-1-benzofuran-5-yl)oxymethyl]-N-hydroxybenzeneamine oxide
PubChem CID163156966
Molecular FormulaC24H20BrNO6
Molecular Weight498.33 g/mol
Exact Mass497.05
IUPAC Name4-[(6-bromo-3-ethoxycarbonyl-2-phenyl-1-benzofuran-5-yl)oxymethyl]-N-hydroxybenzeneamine oxide
SMILESCCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(OCc3ccc([NH+]([O-])O)cc3)cc12
InChIInChI=1S/C24H20BrNO6/c1-2-30-24(27)22-18-12-21(31-14-15-8-10-17(11-9-15)26(28)29)19(25)13-20(18)32-23(22)16-6-4-3-5-7-16/h3-13,26,28H,2,14H2,1H3
InChIKeyPMOFVMPBFAVNHK-UHFFFAOYSA-N
XLogP5.02
TPSA96.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.33
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate
CID 979362
ethyl 5-hydroxy-2-(4-phenylmethoxyphenyl)-1-benzofuran-3-carboxylate
CID 68682648
ethyl 5-(2-bromobenzoyl)oxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate
CID 4997487
methyl 6-bromo-5-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 163161882
4-[(6-bromo-2-methyl-3-propan-2-yloxycarbonyl-1-benzofuran-5-yl)oxycarbonyl]-N-hydroxybenzeneamine oxide
CID 163134001
ethyl 5-[[3-[hydroxy(oxido)amino]phenyl]methoxy]-2-phenyl-1-benzofuran-3-carboxylate
CID 163177086
ethyl 6-bromo-5-(2-ethoxy-2-oxo-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 2919964
propan-2-yl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate
CID 979519
ethyl 6-bromo-2-(3-bromopropyl)-1-methyl-5-phenylmethoxyindole-3-carboxylate
CID 91800373
ethyl 3-bromo-4-phenylmethoxybenzoate
CID 54793242
ethyl 5-[2-(3-methylphenoxy)ethoxy]-2-phenyl-1-benzofuran-3-carboxylate
CID 2432828
ethyl 6-bromo-5-(3,4-dimethoxybenzoyl)oxy-2-methyl-1-benzofuran-3-carboxylate
CID 1389833

Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-3-ethoxycarbonyl-2-phenyl-1-benzofuran-5-yl)oxymethyl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-[(6-bromo-3-ethoxycarbonyl-2-phenyl-1-benzofuran-5-yl)oxymethyl]-N-hydroxybenzeneamine oxide (CID 163156966) is 4-[(6-bromo-3-ethoxycarbonyl-2-phenyl-1-benzofuran-5-yl)oxymethyl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-[(6-bromo-3-ethoxycarbonyl-2-phenyl-1-benzofuran-5-yl)oxymethyl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-[(6-bromo-3-ethoxycarbonyl-2-phenyl-1-benzofuran-5-yl)oxymethyl]-N-hydroxybenzeneamine oxide is CCOC(=O)c1c(-c2ccccc2)oc2cc(Br)c(OCc3ccc([NH+]([O-])O)cc3)cc12.
What is the InChIKey of 4-[(6-bromo-3-ethoxycarbonyl-2-phenyl-1-benzofuran-5-yl)oxymethyl]-N-hydroxybenzeneamine oxide?
The InChIKey is PMOFVMPBFAVNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrNO6/c1-2-30-24(27)22-18-12-21(31-14-15-8-10-17(11-9-15)26(28)29)19(25)13-20(18)32-23(22)16-6-4-3-5-7-16/h3-13,26,28H,2,14H2,1H3.
What are the key properties of 4-[(6-bromo-3-ethoxycarbonyl-2-phenyl-1-benzofuran-5-yl)oxymethyl]-N-hydroxybenzeneamine oxide?
4-[(6-bromo-3-ethoxycarbonyl-2-phenyl-1-benzofuran-5-yl)oxymethyl]-N-hydroxybenzeneamine oxide has a molecular weight of 498.33 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-3-ethoxycarbonyl-2-phenyl-1-benzofuran-5-yl)oxymethyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163156966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).