2-[2-[2-[2-[4-(3,4-dibromo-2-hydroxy-5-oxo-2H-pyrrol-1-yl)phenoxy]ethoxy]ethoxy]ethoxy]acetic acid

C18H21Br2NO8 — CID 174243652

About 2-[2-[2-[2-[4-(3,4-dibromo-2-hydroxy-5-oxo-2H-pyrrol-1-yl)phenoxy]ethoxy]ethoxy]ethoxy]acetic acid

2-[2-[2-[2-[4-(3,4-dibromo-2-hydroxy-5-oxo-2H-pyrrol-1-yl)phenoxy]ethoxy]ethoxy]ethoxy]acetic acid (PubChem CID 174243652) has the molecular formula C18H21Br2NO8 and a molecular weight of 539.17 g/mol. Its IUPAC name is 2-[2-[2-[2-[4-(3,4-dibromo-2-hydroxy-5-oxo-2H-pyrrol-1-yl)phenoxy]ethoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[4-(3,4-dibromo-2-hydroxy-5-oxo-2H-pyrrol-1-yl)phenoxy]ethoxy]ethoxy]ethoxy]acetic acid
• PubChem CID: 174243652
• Molecular Formula: C18H21Br2NO8
• Molecular Weight: 539.17 g/mol
• Exact Mass: 536.96
• IUPAC Name: 2-[2-[2-[2-[4-(3,4-dibromo-2-hydroxy-5-oxo-2H-pyrrol-1-yl)phenoxy]ethoxy]ethoxy]ethoxy]acetic acid
• SMILES: O=C(O)COCCOCCOCCOc1ccc(N2C(=O)C(Br)=C(Br)C2O)cc1
• InChI: InChI=1S/C18H21Br2NO8/c19-15-16(20)18(25)21(17(15)24)12-1-3-13(4-2-12)29-10-9-27-6-5-26-7-8-28-11-14(22)23/h1-4,17,24H,5-11H2,(H,22,23)
• InChIKey: OMZUVZKWZHCCBF-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 114.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.17
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[4-(3,4-dibromo-2-hydroxy-5-oxo-2H-pyrrol-1-yl)phenoxy]ethoxy]ethoxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-[2-[2-[4-(3,4-dibromo-2-hydroxy-5-oxo-2H-pyrrol-1-yl)phenoxy]ethoxy]ethoxy]ethoxy]acetic acid (CID 174243652) is 2-[2-[2-[2-[4-(3,4-dibromo-2-hydroxy-5-oxo-2H-pyrrol-1-yl)phenoxy]ethoxy]ethoxy]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[2-[2-[4-(3,4-dibromo-2-hydroxy-5-oxo-2H-pyrrol-1-yl)phenoxy]ethoxy]ethoxy]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[2-[2-[4-(3,4-dibromo-2-hydroxy-5-oxo-2H-pyrrol-1-yl)phenoxy]ethoxy]ethoxy]ethoxy]acetic acid is O=C(O)COCCOCCOCCOc1ccc(N2C(=O)C(Br)=C(Br)C2O)cc1.

What is the InChIKey of 2-[2-[2-[2-[4-(3,4-dibromo-2-hydroxy-5-oxo-2H-pyrrol-1-yl)phenoxy]ethoxy]ethoxy]ethoxy]acetic acid?

The InChIKey is OMZUVZKWZHCCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Br2NO8/c19-15-16(20)18(25)21(17(15)24)12-1-3-13(4-2-12)29-10-9-27-6-5-26-7-8-28-11-14(22)23/h1-4,17,24H,5-11H2,(H,22,23).

What are the key properties of 2-[2-[2-[2-[4-(3,4-dibromo-2-hydroxy-5-oxo-2H-pyrrol-1-yl)phenoxy]ethoxy]ethoxy]ethoxy]acetic acid?

2-[2-[2-[2-[4-(3,4-dibromo-2-hydroxy-5-oxo-2H-pyrrol-1-yl)phenoxy]ethoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 539.17 g/mol, XLogP of 1.87, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[4-(3,4-dibromo-2-hydroxy-5-oxo-2H-pyrrol-1-yl)phenoxy]ethoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 174243652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).