N-[7-[bis(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-N-oxidohydroxylamine

C21H22NO6- — CID 163167315

IUPACN-[7-[bis(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-N-oxidohydroxylamine
SMILESCCc1ccc(C(c2ccc(CC)o2)c2cc3c(cc2N([O-])O)OCCO3)o1
InChIInChI=1S/C21H22NO6/c1-3-13-5-7-17(27-13)21(18-8-6-14(4-2)28-18)15-11-19-20(26-10-9-25-19)12-16(15)22(23)24/h5-8,11-12,21,23H,3-4,9-10H2,1-2H3/q-1
InChIKeyRZCFOWCGQIRUDT-UHFFFAOYSA-N
MW384.41 g/mol
LogP4.64
Rot. Bonds6

About N-[7-[bis(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-N-oxidohydroxylamine

N-[7-[bis(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-N-oxidohydroxylamine (PubChem CID 163167315) has the molecular formula C21H22NO6- and a molecular weight of 384.41 g/mol. Its IUPAC name is N-[7-[bis(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-N-oxidohydroxylamine.

Molecular Properties

Compound NameN-[7-[bis(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-N-oxidohydroxylamine
PubChem CID163167315
Molecular FormulaC21H22NO6-
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC NameN-[7-[bis(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-N-oxidohydroxylamine
SMILESCCc1ccc(C(c2ccc(CC)o2)c2cc3c(cc2N([O-])O)OCCO3)o1
InChIInChI=1S/C21H22NO6/c1-3-13-5-7-17(27-13)21(18-8-6-14(4-2)28-18)15-11-19-20(26-10-9-25-19)12-16(15)22(23)24/h5-8,11-12,21,23H,3-4,9-10H2,1-2H3/q-1
InChIKeyRZCFOWCGQIRUDT-UHFFFAOYSA-N
XLogP4.64
TPSA91.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 54.64
H-Bond Donors ≤ 51
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-[7-[bis(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-N-oxidohydroxylamine?
The IUPAC name of N-[7-[bis(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-N-oxidohydroxylamine (CID 163167315) is N-[7-[bis(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-N-oxidohydroxylamine.
What is the SMILES notation for N-[7-[bis(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-N-oxidohydroxylamine?
The canonical SMILES for N-[7-[bis(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-N-oxidohydroxylamine is CCc1ccc(C(c2ccc(CC)o2)c2cc3c(cc2N([O-])O)OCCO3)o1.
What is the InChIKey of N-[7-[bis(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-N-oxidohydroxylamine?
The InChIKey is RZCFOWCGQIRUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22NO6/c1-3-13-5-7-17(27-13)21(18-8-6-14(4-2)28-18)15-11-19-20(26-10-9-25-19)12-16(15)22(23)24/h5-8,11-12,21,23H,3-4,9-10H2,1-2H3/q-1.
What are the key properties of N-[7-[bis(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-N-oxidohydroxylamine?
N-[7-[bis(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-N-oxidohydroxylamine has a molecular weight of 384.41 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[bis(5-ethylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-N-oxidohydroxylamine is sourced from PubChem (CID 163167315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).