N-[(2E)-4-methyl-1-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide

C27H22N4O6 — CID 7000627

About N-[(2E)-4-methyl-1-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide

N-[(2E)-4-methyl-1-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide (PubChem CID 7000627) has the molecular formula C27H22N4O6 and a molecular weight of 498.50 g/mol. Its IUPAC name is N-[(2E)-4-methyl-1-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2E)-4-methyl-1-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
• PubChem CID: 7000627
• Molecular Formula: C27H22N4O6
• Molecular Weight: 498.50 g/mol
• Exact Mass: 498.15
• IUPAC Name: N-[(2E)-4-methyl-1-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
• SMILES: CC(=Cc1ccccc1)/C=C(/NC(=O)c1ccccc1)C(=O)N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2
• InChI: InChI=1S/C27H22N4O6/c1-18(12-19-8-4-2-5-9-19)13-22(29-26(32)20-10-6-3-7-11-20)27(33)30-28-16-21-14-24-25(37-17-36-24)15-23(21)31(34)35/h2-16H,17H2,1H3,(H,29,32)(H,30,33)/b18-12?,22-13+,28-16-
• InChIKey: JWPSLLUUDCBWNN-RREAAGRKSA-N
• XLogP: 4.19
• TPSA: 132.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.50
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2E)-4-methyl-1-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?

The IUPAC name of N-[(2E)-4-methyl-1-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide (CID 7000627) is N-[(2E)-4-methyl-1-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide.

What is the SMILES notation for N-[(2E)-4-methyl-1-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?

The canonical SMILES for N-[(2E)-4-methyl-1-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide is CC(=Cc1ccccc1)/C=C(/NC(=O)c1ccccc1)C(=O)N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2.

What is the InChIKey of N-[(2E)-4-methyl-1-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?

The InChIKey is JWPSLLUUDCBWNN-RREAAGRKSA-N. The full InChI is InChI=1S/C27H22N4O6/c1-18(12-19-8-4-2-5-9-19)13-22(29-26(32)20-10-6-3-7-11-20)27(33)30-28-16-21-14-24-25(37-17-36-24)15-23(21)31(34)35/h2-16H,17H2,1H3,(H,29,32)(H,30,33)/b18-12?,22-13+,28-16-.

What are the key properties of N-[(2E)-4-methyl-1-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?

N-[(2E)-4-methyl-1-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide has a molecular weight of 498.50 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2E)-4-methyl-1-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide is sourced from PubChem (CID 7000627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).