N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide

C28H22N4O8 — CID 3381074

About N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide

N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide (PubChem CID 3381074) has the molecular formula C28H22N4O8 and a molecular weight of 542.50 g/mol. Its IUPAC name is N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide.

Molecular Properties

• Compound Name: N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
• PubChem CID: 3381074
• Molecular Formula: C28H22N4O8
• Molecular Weight: 542.50 g/mol
• Exact Mass: 542.14
• IUPAC Name: N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
• SMILES: COc1cc(C=NNC(=O)C(O)(c2ccccc2)c2ccccc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C28H22N4O8/c1-39-26-16-19(12-14-25(26)40-24-15-13-22(31(35)36)17-23(24)32(37)38)18-29-30-27(33)28(34,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-18,34H,1H3,(H,30,33)
• InChIKey: QTUJIINFWYGXND-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 166.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.50
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide?

The IUPAC name of N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide (CID 3381074) is N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide.

What is the SMILES notation for N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide?

The canonical SMILES for N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide is COc1cc(C=NNC(=O)C(O)(c2ccccc2)c2ccccc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide?

The InChIKey is QTUJIINFWYGXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O8/c1-39-26-16-19(12-14-25(26)40-24-15-13-22(31(35)36)17-23(24)32(37)38)18-29-30-27(33)28(34,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-18,34H,1H3,(H,30,33).

What are the key properties of N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide?

N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide has a molecular weight of 542.50 g/mol, XLogP of 4.69, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide is sourced from PubChem (CID 3381074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).