N-[(E)-3-(4-iodoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide

C23H20IN3O4 — CID 1050879

About N-[(E)-3-(4-iodoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide

N-[(E)-3-(4-iodoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide (PubChem CID 1050879) has the molecular formula C23H20IN3O4 and a molecular weight of 529.33 g/mol. Its IUPAC name is N-[(E)-3-(4-iodoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-3-(4-iodoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide
• PubChem CID: 1050879
• Molecular Formula: C23H20IN3O4
• Molecular Weight: 529.33 g/mol
• Exact Mass: 529.05
• IUPAC Name: N-[(E)-3-(4-iodoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)N/C(=C/c2cccnc2)C(=O)Nc2ccc(I)cc2)cc1OC
• InChI: InChI=1S/C23H20IN3O4/c1-30-20-10-5-16(13-21(20)31-2)22(28)27-19(12-15-4-3-11-25-14-15)23(29)26-18-8-6-17(24)7-9-18/h3-14H,1-2H3,(H,26,29)(H,27,28)/b19-12+
• InChIKey: HKYKIQUIIHCTCS-XDHOZWIPSA-N
• XLogP: 4.11
• TPSA: 89.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.33
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(4-iodoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide?

The IUPAC name of N-[(E)-3-(4-iodoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide (CID 1050879) is N-[(E)-3-(4-iodoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide.

What is the SMILES notation for N-[(E)-3-(4-iodoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide?

The canonical SMILES for N-[(E)-3-(4-iodoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)N/C(=C/c2cccnc2)C(=O)Nc2ccc(I)cc2)cc1OC.

What is the InChIKey of N-[(E)-3-(4-iodoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide?

The InChIKey is HKYKIQUIIHCTCS-XDHOZWIPSA-N. The full InChI is InChI=1S/C23H20IN3O4/c1-30-20-10-5-16(13-21(20)31-2)22(28)27-19(12-15-4-3-11-25-14-15)23(29)26-18-8-6-17(24)7-9-18/h3-14H,1-2H3,(H,26,29)(H,27,28)/b19-12+.

What are the key properties of N-[(E)-3-(4-iodoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide?

N-[(E)-3-(4-iodoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide has a molecular weight of 529.33 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-(4-iodoanilino)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 1050879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).