N-[(E)-(3-nitrophenyl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide

C27H21N3O4 — CID 6892892

IUPACN-[(E)-(3-nitrophenyl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide
SMILESO=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccc(COc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C27H21N3O4/c31-27(29-28-18-21-7-6-10-24(17-21)30(32)33)23-15-13-20(14-16-23)19-34-26-12-5-4-11-25(26)22-8-2-1-3-9-22/h1-18H,19H2,(H,29,31)/b28-18+
InChIKeyYUNQECUREPHDKN-MTDXEUNCSA-N
MW451.48 g/mol
LogP5.60
Rot. Bonds8

About N-[(E)-(3-nitrophenyl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide

N-[(E)-(3-nitrophenyl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide (PubChem CID 6892892) has the molecular formula C27H21N3O4 and a molecular weight of 451.48 g/mol. Its IUPAC name is N-[(E)-(3-nitrophenyl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[(E)-(3-nitrophenyl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide
PubChem CID6892892
Molecular FormulaC27H21N3O4
Molecular Weight451.48 g/mol
Exact Mass451.15
IUPAC NameN-[(E)-(3-nitrophenyl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide
SMILESO=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccc(COc2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C27H21N3O4/c31-27(29-28-18-21-7-6-10-24(17-21)30(32)33)23-15-13-20(14-16-23)19-34-26-12-5-4-11-25(26)22-8-2-1-3-9-22/h1-18H,19H2,(H,29,31)/b28-18+
InChIKeyYUNQECUREPHDKN-MTDXEUNCSA-N
XLogP5.60
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.48
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-(3-nitrophenyl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-nitrophenyl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide?
The IUPAC name of N-[(E)-(3-nitrophenyl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide (CID 6892892) is N-[(E)-(3-nitrophenyl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide.
What is the SMILES notation for N-[(E)-(3-nitrophenyl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide?
The canonical SMILES for N-[(E)-(3-nitrophenyl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide is O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccc(COc2ccccc2-c2ccccc2)cc1.
What is the InChIKey of N-[(E)-(3-nitrophenyl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide?
The InChIKey is YUNQECUREPHDKN-MTDXEUNCSA-N. The full InChI is InChI=1S/C27H21N3O4/c31-27(29-28-18-21-7-6-10-24(17-21)30(32)33)23-15-13-20(14-16-23)19-34-26-12-5-4-11-25(26)22-8-2-1-3-9-22/h1-18H,19H2,(H,29,31)/b28-18+.
What are the key properties of N-[(E)-(3-nitrophenyl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide?
N-[(E)-(3-nitrophenyl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide has a molecular weight of 451.48 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-nitrophenyl)methylideneamino]-4-[(2-phenylphenoxy)methyl]benzamide is sourced from PubChem (CID 6892892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).