N-[(Z)-(3,5-diiodo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(9-oxoacridin-10-yl)acetamide

C25H17I2N3O3 — CID 126341317

About N-[(Z)-(3,5-diiodo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(9-oxoacridin-10-yl)acetamide

N-[(Z)-(3,5-diiodo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(9-oxoacridin-10-yl)acetamide (PubChem CID 126341317) has the molecular formula C25H17I2N3O3 and a molecular weight of 661.24 g/mol. Its IUPAC name is N-[(Z)-(3,5-diiodo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(9-oxoacridin-10-yl)acetamide.

Molecular Properties

• Compound Name: N-[(Z)-(3,5-diiodo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(9-oxoacridin-10-yl)acetamide
• PubChem CID: 126341317
• Molecular Formula: C25H17I2N3O3
• Molecular Weight: 661.24 g/mol
• Exact Mass: 660.94
• IUPAC Name: N-[(Z)-(3,5-diiodo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(9-oxoacridin-10-yl)acetamide
• SMILES: C#CCOc1c(I)cc(I)cc1/C=N\NC(=O)Cn1c2ccccc2c(=O)c2ccccc21
• InChI: InChI=1S/C25H17I2N3O3/c1-2-11-33-25-16(12-17(26)13-20(25)27)14-28-29-23(31)15-30-21-9-5-3-7-18(21)24(32)19-8-4-6-10-22(19)30/h1,3-10,12-14H,11,15H2,(H,29,31)/b28-14-
• InChIKey: OCGDYOHGKTYYED-MUXKCCDJSA-N
• XLogP: 4.53
• TPSA: 72.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.24
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3,5-diiodo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(9-oxoacridin-10-yl)acetamide?

The IUPAC name of N-[(Z)-(3,5-diiodo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(9-oxoacridin-10-yl)acetamide (CID 126341317) is N-[(Z)-(3,5-diiodo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(9-oxoacridin-10-yl)acetamide.

What is the SMILES notation for N-[(Z)-(3,5-diiodo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(9-oxoacridin-10-yl)acetamide?

The canonical SMILES for N-[(Z)-(3,5-diiodo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(9-oxoacridin-10-yl)acetamide is C#CCOc1c(I)cc(I)cc1/C=N\NC(=O)Cn1c2ccccc2c(=O)c2ccccc21.

What is the InChIKey of N-[(Z)-(3,5-diiodo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(9-oxoacridin-10-yl)acetamide?

The InChIKey is OCGDYOHGKTYYED-MUXKCCDJSA-N. The full InChI is InChI=1S/C25H17I2N3O3/c1-2-11-33-25-16(12-17(26)13-20(25)27)14-28-29-23(31)15-30-21-9-5-3-7-18(21)24(32)19-8-4-6-10-22(19)30/h1,3-10,12-14H,11,15H2,(H,29,31)/b28-14-.

What are the key properties of N-[(Z)-(3,5-diiodo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(9-oxoacridin-10-yl)acetamide?

N-[(Z)-(3,5-diiodo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(9-oxoacridin-10-yl)acetamide has a molecular weight of 661.24 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(3,5-diiodo-2-prop-2-ynoxyphenyl)methylideneamino]-2-(9-oxoacridin-10-yl)acetamide is sourced from PubChem (CID 126341317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).