2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide

C23H21BrCl2N2O4 — CID 66542946

About 2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide

2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 66542946) has the molecular formula C23H21BrCl2N2O4 and a molecular weight of 540.24 g/mol. Its IUPAC name is 2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 66542946
• Molecular Formula: C23H21BrCl2N2O4
• Molecular Weight: 540.24 g/mol
• Exact Mass: 538.01
• IUPAC Name: 2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
• SMILES: COc1cc(CNc2cc(Cl)c(O)c(Cl)c2)c(Br)cc1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C23H21BrCl2N2O4/c1-13-3-5-15(6-4-13)28-22(29)12-32-21-10-17(24)14(7-20(21)31-2)11-27-16-8-18(25)23(30)19(26)9-16/h3-10,27,30H,11-12H2,1-2H3,(H,28,29)
• InChIKey: XBXKWCMGPAWVAX-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 79.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.24
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 66542946) is 2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide is COc1cc(CNc2cc(Cl)c(O)c(Cl)c2)c(Br)cc1OCC(=O)Nc1ccc(C)cc1.

What is the InChIKey of 2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?

The InChIKey is XBXKWCMGPAWVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrCl2N2O4/c1-13-3-5-15(6-4-13)28-22(29)12-32-21-10-17(24)14(7-20(21)31-2)11-27-16-8-18(25)23(30)19(26)9-16/h3-10,27,30H,11-12H2,1-2H3,(H,28,29).

What are the key properties of 2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide?

2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 540.24 g/mol, XLogP of 6.41, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 66542946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).