2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]carbamoyl]-2-methylpentanoic acid

C22H25Br2NO5 — CID 142928175

About 2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]carbamoyl]-2-methylpentanoic acid

2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]carbamoyl]-2-methylpentanoic acid (PubChem CID 142928175) has the molecular formula C22H25Br2NO5 and a molecular weight of 543.25 g/mol. Its IUPAC name is 2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]carbamoyl]-2-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]carbamoyl]-2-methylpentanoic acid
• PubChem CID: 142928175
• Molecular Formula: C22H25Br2NO5
• Molecular Weight: 543.25 g/mol
• Exact Mass: 541.01
• IUPAC Name: 2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]carbamoyl]-2-methylpentanoic acid
• SMILES: CCCC(C)(C(=O)O)C(=O)Nc1cc(Br)c(Oc2ccc(O)c(C(C)C)c2)c(Br)c1
• InChI: InChI=1S/C22H25Br2NO5/c1-5-8-22(4,21(28)29)20(27)25-13-9-16(23)19(17(24)10-13)30-14-6-7-18(26)15(11-14)12(2)3/h6-7,9-12,26H,5,8H2,1-4H3,(H,25,27)(H,28,29)
• InChIKey: LDHSNLGKOPAPPZ-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.25
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]carbamoyl]-2-methylpentanoic acid?

The IUPAC name of 2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]carbamoyl]-2-methylpentanoic acid (CID 142928175) is 2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]carbamoyl]-2-methylpentanoic acid.

What is the SMILES notation for 2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]carbamoyl]-2-methylpentanoic acid?

The canonical SMILES for 2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]carbamoyl]-2-methylpentanoic acid is CCCC(C)(C(=O)O)C(=O)Nc1cc(Br)c(Oc2ccc(O)c(C(C)C)c2)c(Br)c1.

What is the InChIKey of 2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]carbamoyl]-2-methylpentanoic acid?

The InChIKey is LDHSNLGKOPAPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Br2NO5/c1-5-8-22(4,21(28)29)20(27)25-13-9-16(23)19(17(24)10-13)30-14-6-7-18(26)15(11-14)12(2)3/h6-7,9-12,26H,5,8H2,1-4H3,(H,25,27)(H,28,29).

What are the key properties of 2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]carbamoyl]-2-methylpentanoic acid?

2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]carbamoyl]-2-methylpentanoic acid has a molecular weight of 543.25 g/mol, XLogP of 6.66, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3,5-dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]carbamoyl]-2-methylpentanoic acid is sourced from PubChem (CID 142928175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).