N-[2-[2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide

C26H26N4O7 — CID 3836904

About N-[2-[2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide

N-[2-[2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 3836904) has the molecular formula C26H26N4O7 and a molecular weight of 506.52 g/mol. Its IUPAC name is N-[2-[2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[2-[2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide
• PubChem CID: 3836904
• Molecular Formula: C26H26N4O7
• Molecular Weight: 506.52 g/mol
• Exact Mass: 506.18
• IUPAC Name: N-[2-[2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(CC(=O)NCC(=O)NN=Cc2cc(OC)c(OCc3ccccc3)cc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C26H26N4O7/c1-35-21-10-8-18(9-11-21)12-25(31)27-16-26(32)29-28-15-20-13-23(36-2)24(14-22(20)30(33)34)37-17-19-6-4-3-5-7-19/h3-11,13-15H,12,16-17H2,1-2H3,(H,27,31)(H,29,32)
• InChIKey: AFJHITAPHLTENV-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 141.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.52
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[2-[2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide?

The IUPAC name of N-[2-[2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide (CID 3836904) is N-[2-[2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide.

What is the SMILES notation for N-[2-[2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide?

The canonical SMILES for N-[2-[2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)NCC(=O)NN=Cc2cc(OC)c(OCc3ccccc3)cc2[N+](=O)[O-])cc1.

What is the InChIKey of N-[2-[2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide?

The InChIKey is AFJHITAPHLTENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O7/c1-35-21-10-8-18(9-11-21)12-25(31)27-16-26(32)29-28-15-20-13-23(36-2)24(14-22(20)30(33)34)37-17-19-6-4-3-5-7-19/h3-11,13-15H,12,16-17H2,1-2H3,(H,27,31)(H,29,32).

What are the key properties of N-[2-[2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide?

N-[2-[2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 506.52 g/mol, XLogP of 3.00, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 3836904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).