hydrogen peroxide;N-[(2-hydroxyphenyl)methyl]-4-(2-methoxyethyl)-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide;vanadium

C23H26N2O8V — CID 169127441

IUPAChydrogen peroxide;N-[(2-hydroxyphenyl)methyl]-4-(2-methoxyethyl)-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide;vanadium
SMILESCOCCN1C(=O)c2oc3ccccc3c2OCC1(C)C(=O)NCc1ccccc1O.OO.[V]
InChIInChI=1S/C23H24N2O6.H2O2.V/c1-23(22(28)24-13-15-7-3-5-9-17(15)26)14-30-19-16-8-4-6-10-18(16)31-20(19)21(27)25(23)11-12-29-2;1-2;/h3-10,26H,11-14H2,1-2H3,(H,24,28);1-2H;
InChIKeyXAIFKFZYIDCPIJ-UHFFFAOYSA-N
MW509.41 g/mol
LogP2.71
Rot. Bonds6

About hydrogen peroxide;N-[(2-hydroxyphenyl)methyl]-4-(2-methoxyethyl)-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide;vanadium

hydrogen peroxide;N-[(2-hydroxyphenyl)methyl]-4-(2-methoxyethyl)-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide;vanadium (PubChem CID 169127441) has the molecular formula C23H26N2O8V and a molecular weight of 509.41 g/mol. Its IUPAC name is hydrogen peroxide;N-[(2-hydroxyphenyl)methyl]-4-(2-methoxyethyl)-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide;vanadium.

Molecular Properties

Compound Namehydrogen peroxide;N-[(2-hydroxyphenyl)methyl]-4-(2-methoxyethyl)-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide;vanadium
PubChem CID169127441
Molecular FormulaC23H26N2O8V
Molecular Weight509.41 g/mol
Exact Mass509.11
IUPAC Namehydrogen peroxide;N-[(2-hydroxyphenyl)methyl]-4-(2-methoxyethyl)-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide;vanadium
SMILESCOCCN1C(=O)c2oc3ccccc3c2OCC1(C)C(=O)NCc1ccccc1O.OO.[V]
InChIInChI=1S/C23H24N2O6.H2O2.V/c1-23(22(28)24-13-15-7-3-5-9-17(15)26)14-30-19-16-8-4-6-10-18(16)31-20(19)21(27)25(23)11-12-29-2;1-2;/h3-10,26H,11-14H2,1-2H3,(H,24,28);1-2H;
InChIKeyXAIFKFZYIDCPIJ-UHFFFAOYSA-N
XLogP2.71
TPSA141.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.41
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydrogen peroxide;N-[(2-hydroxyphenyl)methyl]-4-(2-methoxyethyl)-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide;vanadium?
The IUPAC name of hydrogen peroxide;N-[(2-hydroxyphenyl)methyl]-4-(2-methoxyethyl)-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide;vanadium (CID 169127441) is hydrogen peroxide;N-[(2-hydroxyphenyl)methyl]-4-(2-methoxyethyl)-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide;vanadium.
What is the SMILES notation for hydrogen peroxide;N-[(2-hydroxyphenyl)methyl]-4-(2-methoxyethyl)-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide;vanadium?
The canonical SMILES for hydrogen peroxide;N-[(2-hydroxyphenyl)methyl]-4-(2-methoxyethyl)-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide;vanadium is COCCN1C(=O)c2oc3ccccc3c2OCC1(C)C(=O)NCc1ccccc1O.OO.[V].
What is the InChIKey of hydrogen peroxide;N-[(2-hydroxyphenyl)methyl]-4-(2-methoxyethyl)-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide;vanadium?
The InChIKey is XAIFKFZYIDCPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6.H2O2.V/c1-23(22(28)24-13-15-7-3-5-9-17(15)26)14-30-19-16-8-4-6-10-18(16)31-20(19)21(27)25(23)11-12-29-2;1-2;/h3-10,26H,11-14H2,1-2H3,(H,24,28);1-2H;.
What are the key properties of hydrogen peroxide;N-[(2-hydroxyphenyl)methyl]-4-(2-methoxyethyl)-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide;vanadium?
hydrogen peroxide;N-[(2-hydroxyphenyl)methyl]-4-(2-methoxyethyl)-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide;vanadium has a molecular weight of 509.41 g/mol, XLogP of 2.71, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen peroxide;N-[(2-hydroxyphenyl)methyl]-4-(2-methoxyethyl)-3-methyl-5-oxo-2H-[1]benzofuro[2,3-f][1,4]oxazepine-3-carboxamide;vanadium is sourced from PubChem (CID 169127441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).