2-(4-methoxyphenyl)-4-[4-(2-nitrophenyl)phenyl]-4-oxido-3,5-dihydro-2H-1,4-benzoxazepin-4-ium

C28H24N2O5 — CID 118687060

IUPAC2-(4-methoxyphenyl)-4-[4-(2-nitrophenyl)phenyl]-4-oxido-3,5-dihydro-2H-1,4-benzoxazepin-4-ium
SMILESCOc1ccc(C2C[N+]([O-])(c3ccc(-c4ccccc4[N+](=O)[O-])cc3)Cc3ccccc3O2)cc1
InChIInChI=1S/C28H24N2O5/c1-34-24-16-12-21(13-17-24)28-19-30(33,18-22-6-2-5-9-27(22)35-28)23-14-10-20(11-15-23)25-7-3-4-8-26(25)29(31)32/h2-17,28H,18-19H2,1H3
InChIKeyQYBMOWPWMHITJE-UHFFFAOYSA-N
MW468.51 g/mol
LogP6.41
Rot. Bonds5

About 2-(4-methoxyphenyl)-4-[4-(2-nitrophenyl)phenyl]-4-oxido-3,5-dihydro-2H-1,4-benzoxazepin-4-ium

2-(4-methoxyphenyl)-4-[4-(2-nitrophenyl)phenyl]-4-oxido-3,5-dihydro-2H-1,4-benzoxazepin-4-ium (PubChem CID 118687060) has the molecular formula C28H24N2O5 and a molecular weight of 468.51 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-4-[4-(2-nitrophenyl)phenyl]-4-oxido-3,5-dihydro-2H-1,4-benzoxazepin-4-ium.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-4-[4-(2-nitrophenyl)phenyl]-4-oxido-3,5-dihydro-2H-1,4-benzoxazepin-4-ium
PubChem CID118687060
Molecular FormulaC28H24N2O5
Molecular Weight468.51 g/mol
Exact Mass468.17
IUPAC Name2-(4-methoxyphenyl)-4-[4-(2-nitrophenyl)phenyl]-4-oxido-3,5-dihydro-2H-1,4-benzoxazepin-4-ium
SMILESCOc1ccc(C2C[N+]([O-])(c3ccc(-c4ccccc4[N+](=O)[O-])cc3)Cc3ccccc3O2)cc1
InChIInChI=1S/C28H24N2O5/c1-34-24-16-12-21(13-17-24)28-19-30(33,18-22-6-2-5-9-27(22)35-28)23-14-10-20(11-15-23)25-7-3-4-8-26(25)29(31)32/h2-17,28H,18-19H2,1H3
InChIKeyQYBMOWPWMHITJE-UHFFFAOYSA-N
XLogP6.41
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-4-[4-(2-nitrophenyl)phenyl]-4-oxido-3,5-dihydro-2H-1,4-benzoxazepin-4-ium?
The IUPAC name of 2-(4-methoxyphenyl)-4-[4-(2-nitrophenyl)phenyl]-4-oxido-3,5-dihydro-2H-1,4-benzoxazepin-4-ium (CID 118687060) is 2-(4-methoxyphenyl)-4-[4-(2-nitrophenyl)phenyl]-4-oxido-3,5-dihydro-2H-1,4-benzoxazepin-4-ium.
What is the SMILES notation for 2-(4-methoxyphenyl)-4-[4-(2-nitrophenyl)phenyl]-4-oxido-3,5-dihydro-2H-1,4-benzoxazepin-4-ium?
The canonical SMILES for 2-(4-methoxyphenyl)-4-[4-(2-nitrophenyl)phenyl]-4-oxido-3,5-dihydro-2H-1,4-benzoxazepin-4-ium is COc1ccc(C2C[N+]([O-])(c3ccc(-c4ccccc4[N+](=O)[O-])cc3)Cc3ccccc3O2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-4-[4-(2-nitrophenyl)phenyl]-4-oxido-3,5-dihydro-2H-1,4-benzoxazepin-4-ium?
The InChIKey is QYBMOWPWMHITJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O5/c1-34-24-16-12-21(13-17-24)28-19-30(33,18-22-6-2-5-9-27(22)35-28)23-14-10-20(11-15-23)25-7-3-4-8-26(25)29(31)32/h2-17,28H,18-19H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-4-[4-(2-nitrophenyl)phenyl]-4-oxido-3,5-dihydro-2H-1,4-benzoxazepin-4-ium?
2-(4-methoxyphenyl)-4-[4-(2-nitrophenyl)phenyl]-4-oxido-3,5-dihydro-2H-1,4-benzoxazepin-4-ium has a molecular weight of 468.51 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-4-[4-(2-nitrophenyl)phenyl]-4-oxido-3,5-dihydro-2H-1,4-benzoxazepin-4-ium is sourced from PubChem (CID 118687060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).