2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide

C29H22Cl2FIN2O4 — CID 19657624

About 2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide

2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide (PubChem CID 19657624) has the molecular formula C29H22Cl2FIN2O4 and a molecular weight of 679.31 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
• PubChem CID: 19657624
• Molecular Formula: C29H22Cl2FIN2O4
• Molecular Weight: 679.31 g/mol
• Exact Mass: 678.00
• IUPAC Name: 2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
• SMILES: COc1cc(/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2Cl)cc(I)c1OCc1ccccc1F
• InChI: InChI=1S/C29H22Cl2FIN2O4/c1-37-27-13-18(12-25(33)28(27)39-17-20-6-2-4-8-24(20)32)15-34-35-29(36)22-7-3-5-9-26(22)38-16-19-10-11-21(30)14-23(19)31/h2-15H,16-17H2,1H3,(H,35,36)/b34-15+
• InChIKey: ZYXUZTCUPBPBHL-PUHLOBNQSA-N
• XLogP: 7.67
• TPSA: 69.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.31
LogP ≤ 5	7.67
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 2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide?

The IUPAC name of 2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide (CID 19657624) is 2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide.

What is the SMILES notation for 2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide?

The canonical SMILES for 2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide is COc1cc(/C=N/NC(=O)c2ccccc2OCc2ccc(Cl)cc2Cl)cc(I)c1OCc1ccccc1F.

What is the InChIKey of 2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide?

The InChIKey is ZYXUZTCUPBPBHL-PUHLOBNQSA-N. The full InChI is InChI=1S/C29H22Cl2FIN2O4/c1-37-27-13-18(12-25(33)28(27)39-17-20-6-2-4-8-24(20)32)15-34-35-29(36)22-7-3-5-9-26(22)38-16-19-10-11-21(30)14-23(19)31/h2-15H,16-17H2,1H3,(H,35,36)/b34-15+.

What are the key properties of 2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide?

2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide has a molecular weight of 679.31 g/mol, XLogP of 7.67, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,4-dichlorophenyl)methoxy]-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide is sourced from PubChem (CID 19657624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).