4-[(6-bromo-2-methyl-3-propan-2-yloxycarbonyl-1-benzofuran-5-yl)oxycarbonyl]-N-hydroxybenzeneamine oxide

C20H18BrNO7 — CID 163134001

IUPAC4-[(6-bromo-2-methyl-3-propan-2-yloxycarbonyl-1-benzofuran-5-yl)oxycarbonyl]-N-hydroxybenzeneamine oxide
SMILESCc1oc2cc(Br)c(OC(=O)c3ccc([NH+]([O-])O)cc3)cc2c1C(=O)OC(C)C
InChIInChI=1S/C20H18BrNO7/c1-10(2)27-20(24)18-11(3)28-16-9-15(21)17(8-14(16)18)29-19(23)12-4-6-13(7-5-12)22(25)26/h4-10,22,25H,1-3H3
InChIKeyHFXRWOJXQMBKLR-UHFFFAOYSA-N
MW464.27 g/mol
LogP3.69
Rot. Bonds5

About 4-[(6-bromo-2-methyl-3-propan-2-yloxycarbonyl-1-benzofuran-5-yl)oxycarbonyl]-N-hydroxybenzeneamine oxide

4-[(6-bromo-2-methyl-3-propan-2-yloxycarbonyl-1-benzofuran-5-yl)oxycarbonyl]-N-hydroxybenzeneamine oxide (PubChem CID 163134001) has the molecular formula C20H18BrNO7 and a molecular weight of 464.27 g/mol. Its IUPAC name is 4-[(6-bromo-2-methyl-3-propan-2-yloxycarbonyl-1-benzofuran-5-yl)oxycarbonyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-[(6-bromo-2-methyl-3-propan-2-yloxycarbonyl-1-benzofuran-5-yl)oxycarbonyl]-N-hydroxybenzeneamine oxide
PubChem CID163134001
Molecular FormulaC20H18BrNO7
Molecular Weight464.27 g/mol
Exact Mass463.03
IUPAC Name4-[(6-bromo-2-methyl-3-propan-2-yloxycarbonyl-1-benzofuran-5-yl)oxycarbonyl]-N-hydroxybenzeneamine oxide
SMILESCc1oc2cc(Br)c(OC(=O)c3ccc([NH+]([O-])O)cc3)cc2c1C(=O)OC(C)C
InChIInChI=1S/C20H18BrNO7/c1-10(2)27-20(24)18-11(3)28-16-9-15(21)17(8-14(16)18)29-19(23)12-4-6-13(7-5-12)22(25)26/h4-10,22,25H,1-3H3
InChIKeyHFXRWOJXQMBKLR-UHFFFAOYSA-N
XLogP3.69
TPSA113.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.27
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

propan-2-yl 6-bromo-5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
CID 979399
ethyl 6-bromo-5-(3,4-dimethoxybenzoyl)oxy-2-methyl-1-benzofuran-3-carboxylate
CID 1389833
propan-2-yl 6-bromo-2-methyl-5-(2-oxo-2-phenylmethoxyethoxy)-1-benzofuran-3-carboxylate
CID 979519
4-[(6-bromo-3-ethoxycarbonyl-2-phenyl-1-benzofuran-5-yl)oxymethyl]-N-hydroxybenzeneamine oxide
CID 163156966
N-hydroxy-4-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxycarbonylbenzeneamine oxide
CID 163133949
ethyl 6-bromo-5-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
CID 979397
methyl 6-bromo-5-[2-(4-fluorophenyl)-2-oxoethoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 979632
methyl 6-bromo-5-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-2-methyl-1-benzofuran-3-carboxylate
CID 163161882
ethyl 6-bromo-5-(2-ethoxy-2-oxo-1-phenylethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 2919964
propan-2-yl 5-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-2-methyl-1-benzofuran-3-carboxylate
CID 914239
propan-2-yl 5-(2-methoxy-2-oxoethoxy)-2-methyl-1-benzofuran-3-carboxylate
CID 854534
propan-2-yl 2-methyl-5-(3-methylbut-2-enoxy)-1-benzofuran-3-carboxylate
CID 800834

Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-2-methyl-3-propan-2-yloxycarbonyl-1-benzofuran-5-yl)oxycarbonyl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-[(6-bromo-2-methyl-3-propan-2-yloxycarbonyl-1-benzofuran-5-yl)oxycarbonyl]-N-hydroxybenzeneamine oxide (CID 163134001) is 4-[(6-bromo-2-methyl-3-propan-2-yloxycarbonyl-1-benzofuran-5-yl)oxycarbonyl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-[(6-bromo-2-methyl-3-propan-2-yloxycarbonyl-1-benzofuran-5-yl)oxycarbonyl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-[(6-bromo-2-methyl-3-propan-2-yloxycarbonyl-1-benzofuran-5-yl)oxycarbonyl]-N-hydroxybenzeneamine oxide is Cc1oc2cc(Br)c(OC(=O)c3ccc([NH+]([O-])O)cc3)cc2c1C(=O)OC(C)C.
What is the InChIKey of 4-[(6-bromo-2-methyl-3-propan-2-yloxycarbonyl-1-benzofuran-5-yl)oxycarbonyl]-N-hydroxybenzeneamine oxide?
The InChIKey is HFXRWOJXQMBKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO7/c1-10(2)27-20(24)18-11(3)28-16-9-15(21)17(8-14(16)18)29-19(23)12-4-6-13(7-5-12)22(25)26/h4-10,22,25H,1-3H3.
What are the key properties of 4-[(6-bromo-2-methyl-3-propan-2-yloxycarbonyl-1-benzofuran-5-yl)oxycarbonyl]-N-hydroxybenzeneamine oxide?
4-[(6-bromo-2-methyl-3-propan-2-yloxycarbonyl-1-benzofuran-5-yl)oxycarbonyl]-N-hydroxybenzeneamine oxide has a molecular weight of 464.27 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-2-methyl-3-propan-2-yloxycarbonyl-1-benzofuran-5-yl)oxycarbonyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163134001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).