N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxy-5-iodobenzamide

C22H17BrClIN2O4 — CID 3880550

About N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxy-5-iodobenzamide

N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxy-5-iodobenzamide (PubChem CID 3880550) has the molecular formula C22H17BrClIN2O4 and a molecular weight of 615.65 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxy-5-iodobenzamide.

Molecular Properties

• Compound Name: N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxy-5-iodobenzamide
• PubChem CID: 3880550
• Molecular Formula: C22H17BrClIN2O4
• Molecular Weight: 615.65 g/mol
• Exact Mass: 613.91
• IUPAC Name: N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxy-5-iodobenzamide
• SMILES: COc1cc(C=NNC(=O)c2cc(I)ccc2O)cc(Br)c1OCc1ccccc1Cl
• InChI: InChI=1S/C22H17BrClIN2O4/c1-30-20-9-13(11-26-27-22(29)16-10-15(25)6-7-19(16)28)8-17(23)21(20)31-12-14-4-2-3-5-18(14)24/h2-11,28H,12H2,1H3,(H,27,29)
• InChIKey: HLOTVPBSSOZQBH-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 80.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.65
LogP ≤ 5	5.76
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 N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxy-5-iodobenzamide?

The IUPAC name of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxy-5-iodobenzamide (CID 3880550) is N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxy-5-iodobenzamide.

What is the SMILES notation for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxy-5-iodobenzamide?

The canonical SMILES for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxy-5-iodobenzamide is COc1cc(C=NNC(=O)c2cc(I)ccc2O)cc(Br)c1OCc1ccccc1Cl.

What is the InChIKey of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxy-5-iodobenzamide?

The InChIKey is HLOTVPBSSOZQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClIN2O4/c1-30-20-9-13(11-26-27-22(29)16-10-15(25)6-7-19(16)28)8-17(23)21(20)31-12-14-4-2-3-5-18(14)24/h2-11,28H,12H2,1H3,(H,27,29).

What are the key properties of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxy-5-iodobenzamide?

N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxy-5-iodobenzamide has a molecular weight of 615.65 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxy-5-iodobenzamide is sourced from PubChem (CID 3880550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).