N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[(2Z)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

C25H21I2N3O5 — CID 136715849

About N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[(2Z)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[(2Z)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 136715849) has the molecular formula C25H21I2N3O5 and a molecular weight of 697.27 g/mol. Its IUPAC name is N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[(2Z)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[(2Z)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 136715849
• Molecular Formula: C25H21I2N3O5
• Molecular Weight: 697.27 g/mol
• Exact Mass: 696.96
• IUPAC Name: N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[(2Z)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C\c2cc(I)cc(I)c2O)c1
• InChI: InChI=1S/C25H21I2N3O5/c1-34-19-8-9-22(35-2)16(11-19)12-21(29-24(32)15-6-4-3-5-7-15)25(33)30-28-14-17-10-18(26)13-20(27)23(17)31/h3-14,31H,1-2H3,(H,29,32)(H,30,33)/b21-12-,28-14-
• InChIKey: JMWPJNCMKFQNES-JJLYNXHHSA-N
• XLogP: 4.54
• TPSA: 109.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	697.27
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[(2Z)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[(2Z)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (CID 136715849) is N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[(2Z)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[(2Z)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[(2Z)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C\c2cc(I)cc(I)c2O)c1.

What is the InChIKey of N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[(2Z)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is JMWPJNCMKFQNES-JJLYNXHHSA-N. The full InChI is InChI=1S/C25H21I2N3O5/c1-34-19-8-9-22(35-2)16(11-19)12-21(29-24(32)15-6-4-3-5-7-15)25(33)30-28-14-17-10-18(26)13-20(27)23(17)31/h3-14,31H,1-2H3,(H,29,32)(H,30,33)/b21-12-,28-14-.

What are the key properties of N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[(2Z)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[(2Z)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 697.27 g/mol, XLogP of 4.54, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[(2Z)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 136715849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).