4-nitro-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]benzamide

C21H17N3O4 — CID 5338302

IUPAC4-nitro-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1cccc(OCc2ccccc2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H17N3O4/c25-21(18-9-11-19(12-10-18)24(26)27)23-22-14-17-7-4-8-20(13-17)28-15-16-5-2-1-3-6-16/h1-14H,15H2,(H,23,25)/b22-14+
InChIKeyFLQPFINLOAYBGJ-HYARGMPZSA-N
MW375.38 g/mol
LogP3.94
Rot. Bonds7

About 4-nitro-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]benzamide

4-nitro-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]benzamide (PubChem CID 5338302) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is 4-nitro-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-nitro-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]benzamide
PubChem CID5338302
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name4-nitro-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]benzamide
SMILESO=C(N/N=C/c1cccc(OCc2ccccc2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H17N3O4/c25-21(18-9-11-19(12-10-18)24(26)27)23-22-14-17-7-4-8-20(13-17)28-15-16-5-2-1-3-6-16/h1-14H,15H2,(H,23,25)/b22-14+
InChIKeyFLQPFINLOAYBGJ-HYARGMPZSA-N
XLogP3.94
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.94
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-nitro-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]benzamide (CID 5338302) is 4-nitro-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-nitro-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-nitro-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]benzamide is O=C(N/N=C/c1cccc(OCc2ccccc2)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]benzamide?
The InChIKey is FLQPFINLOAYBGJ-HYARGMPZSA-N. The full InChI is InChI=1S/C21H17N3O4/c25-21(18-9-11-19(12-10-18)24(26)27)23-22-14-17-7-4-8-20(13-17)28-15-16-5-2-1-3-6-16/h1-14H,15H2,(H,23,25)/b22-14+.
What are the key properties of 4-nitro-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]benzamide?
4-nitro-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]benzamide has a molecular weight of 375.38 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 5338302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).