5-chloro-3,4-difluoro-N-(4-hydroxy-2-methylbutan-2-yl)oxy-2-(4-iodo-2-methylanilino)benzamide

C19H20ClF2IN2O3 — CID 22286381

About 5-chloro-3,4-difluoro-N-(4-hydroxy-2-methylbutan-2-yl)oxy-2-(4-iodo-2-methylanilino)benzamide

5-chloro-3,4-difluoro-N-(4-hydroxy-2-methylbutan-2-yl)oxy-2-(4-iodo-2-methylanilino)benzamide (PubChem CID 22286381) has the molecular formula C19H20ClF2IN2O3 and a molecular weight of 524.73 g/mol. Its IUPAC name is 5-chloro-3,4-difluoro-N-(4-hydroxy-2-methylbutan-2-yl)oxy-2-(4-iodo-2-methylanilino)benzamide.

Molecular Properties

• Compound Name: 5-chloro-3,4-difluoro-N-(4-hydroxy-2-methylbutan-2-yl)oxy-2-(4-iodo-2-methylanilino)benzamide
• PubChem CID: 22286381
• Molecular Formula: C19H20ClF2IN2O3
• Molecular Weight: 524.73 g/mol
• Exact Mass: 524.02
• IUPAC Name: 5-chloro-3,4-difluoro-N-(4-hydroxy-2-methylbutan-2-yl)oxy-2-(4-iodo-2-methylanilino)benzamide
• SMILES: Cc1cc(I)ccc1Nc1c(C(=O)NOC(C)(C)CCO)cc(Cl)c(F)c1F
• InChI: InChI=1S/C19H20ClF2IN2O3/c1-10-8-11(23)4-5-14(10)24-17-12(9-13(20)15(21)16(17)22)18(27)25-28-19(2,3)6-7-26/h4-5,8-9,24,26H,6-7H2,1-3H3,(H,25,27)
• InChIKey: XTGMIXDXODDXNT-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.73
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', '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 5-chloro-3,4-difluoro-N-(4-hydroxy-2-methylbutan-2-yl)oxy-2-(4-iodo-2-methylanilino)benzamide?

The IUPAC name of 5-chloro-3,4-difluoro-N-(4-hydroxy-2-methylbutan-2-yl)oxy-2-(4-iodo-2-methylanilino)benzamide (CID 22286381) is 5-chloro-3,4-difluoro-N-(4-hydroxy-2-methylbutan-2-yl)oxy-2-(4-iodo-2-methylanilino)benzamide.

What is the SMILES notation for 5-chloro-3,4-difluoro-N-(4-hydroxy-2-methylbutan-2-yl)oxy-2-(4-iodo-2-methylanilino)benzamide?

The canonical SMILES for 5-chloro-3,4-difluoro-N-(4-hydroxy-2-methylbutan-2-yl)oxy-2-(4-iodo-2-methylanilino)benzamide is Cc1cc(I)ccc1Nc1c(C(=O)NOC(C)(C)CCO)cc(Cl)c(F)c1F.

What is the InChIKey of 5-chloro-3,4-difluoro-N-(4-hydroxy-2-methylbutan-2-yl)oxy-2-(4-iodo-2-methylanilino)benzamide?

The InChIKey is XTGMIXDXODDXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF2IN2O3/c1-10-8-11(23)4-5-14(10)24-17-12(9-13(20)15(21)16(17)22)18(27)25-28-19(2,3)6-7-26/h4-5,8-9,24,26H,6-7H2,1-3H3,(H,25,27).

What are the key properties of 5-chloro-3,4-difluoro-N-(4-hydroxy-2-methylbutan-2-yl)oxy-2-(4-iodo-2-methylanilino)benzamide?

5-chloro-3,4-difluoro-N-(4-hydroxy-2-methylbutan-2-yl)oxy-2-(4-iodo-2-methylanilino)benzamide has a molecular weight of 524.73 g/mol, XLogP of 5.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-3,4-difluoro-N-(4-hydroxy-2-methylbutan-2-yl)oxy-2-(4-iodo-2-methylanilino)benzamide is sourced from PubChem (CID 22286381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).