(2S)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-hydroxy-2-phenylacetamide

C23H19Cl2IN2O4 — CID 126145973

About (2S)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-hydroxy-2-phenylacetamide

(2S)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-hydroxy-2-phenylacetamide (PubChem CID 126145973) has the molecular formula C23H19Cl2IN2O4 and a molecular weight of 585.23 g/mol. Its IUPAC name is (2S)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-hydroxy-2-phenylacetamide.

Molecular Properties

• Compound Name: (2S)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-hydroxy-2-phenylacetamide
• PubChem CID: 126145973
• Molecular Formula: C23H19Cl2IN2O4
• Molecular Weight: 585.23 g/mol
• Exact Mass: 583.98
• IUPAC Name: (2S)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-hydroxy-2-phenylacetamide
• SMILES: COc1cc(/C=N\NC(=O)[C@@H](O)c2ccccc2)cc(I)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C23H19Cl2IN2O4/c1-31-20-10-14(12-27-28-23(30)21(29)15-5-3-2-4-6-15)9-19(26)22(20)32-13-16-7-8-17(24)11-18(16)25/h2-12,21,29H,13H2,1H3,(H,28,30)/b27-12-/t21-/m0/s1
• InChIKey: CWSBJBFGDGDLCP-LVRYDCLMSA-N
• XLogP: 5.37
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.23
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
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 (2S)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-hydroxy-2-phenylacetamide?

The IUPAC name of (2S)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-hydroxy-2-phenylacetamide (CID 126145973) is (2S)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-hydroxy-2-phenylacetamide.

What is the SMILES notation for (2S)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-hydroxy-2-phenylacetamide?

The canonical SMILES for (2S)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-hydroxy-2-phenylacetamide is COc1cc(/C=N\NC(=O)[C@@H](O)c2ccccc2)cc(I)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of (2S)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-hydroxy-2-phenylacetamide?

The InChIKey is CWSBJBFGDGDLCP-LVRYDCLMSA-N. The full InChI is InChI=1S/C23H19Cl2IN2O4/c1-31-20-10-14(12-27-28-23(30)21(29)15-5-3-2-4-6-15)9-19(26)22(20)32-13-16-7-8-17(24)11-18(16)25/h2-12,21,29H,13H2,1H3,(H,28,30)/b27-12-/t21-/m0/s1.

What are the key properties of (2S)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-hydroxy-2-phenylacetamide?

(2S)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-hydroxy-2-phenylacetamide has a molecular weight of 585.23 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-hydroxy-2-phenylacetamide is sourced from PubChem (CID 126145973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).