N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-methoxybenzamide

C24H22ClIN2O4 — CID 126376552

About N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-methoxybenzamide

N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-methoxybenzamide (PubChem CID 126376552) has the molecular formula C24H22ClIN2O4 and a molecular weight of 564.81 g/mol. Its IUPAC name is N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-methoxybenzamide
• PubChem CID: 126376552
• Molecular Formula: C24H22ClIN2O4
• Molecular Weight: 564.81 g/mol
• Exact Mass: 564.03
• IUPAC Name: N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-methoxybenzamide
• SMILES: CCOc1cc(/C=N\NC(=O)c2ccccc2OC)cc(I)c1OCc1ccccc1Cl
• InChI: InChI=1S/C24H22ClIN2O4/c1-3-31-22-13-16(14-27-28-24(29)18-9-5-7-11-21(18)30-2)12-20(26)23(22)32-15-17-8-4-6-10-19(17)25/h4-14H,3,15H2,1-2H3,(H,28,29)/b27-14-
• InChIKey: MLXIFCWCSGHZJB-VYYCAZPPSA-N
• XLogP: 5.69
• TPSA: 69.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.81
LogP ≤ 5	5.69
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'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-methoxybenzamide?

The IUPAC name of N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-methoxybenzamide (CID 126376552) is N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-methoxybenzamide.

What is the SMILES notation for N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-methoxybenzamide?

The canonical SMILES for N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-methoxybenzamide is CCOc1cc(/C=N\NC(=O)c2ccccc2OC)cc(I)c1OCc1ccccc1Cl.

What is the InChIKey of N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-methoxybenzamide?

The InChIKey is MLXIFCWCSGHZJB-VYYCAZPPSA-N. The full InChI is InChI=1S/C24H22ClIN2O4/c1-3-31-22-13-16(14-27-28-24(29)18-9-5-7-11-21(18)30-2)12-20(26)23(22)32-15-17-8-4-6-10-19(17)25/h4-14H,3,15H2,1-2H3,(H,28,29)/b27-14-.

What are the key properties of N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-methoxybenzamide?

N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-methoxybenzamide has a molecular weight of 564.81 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-methoxybenzamide is sourced from PubChem (CID 126376552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).