[4-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methylphosphonic acid

C21H29N2O11P — CID 123988029

About [4-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methylphosphonic acid

[4-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methylphosphonic acid (PubChem CID 123988029) has the molecular formula C21H29N2O11P and a molecular weight of 516.44 g/mol. Its IUPAC name is [4-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methylphosphonic acid.

Molecular Properties

• Compound Name: [4-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methylphosphonic acid
• PubChem CID: 123988029
• Molecular Formula: C21H29N2O11P
• Molecular Weight: 516.44 g/mol
• Exact Mass: 516.15
• IUPAC Name: [4-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methylphosphonic acid
• SMILES: O=C(Cc1ccc(CP(=O)(O)O)cc1)NCCOCCOCCOCC(=O)On1c(O)ccc1O
• InChI: InChI=1S/C21H29N2O11P/c24-18(13-16-1-3-17(4-2-16)15-35(28,29)30)22-7-8-31-9-10-32-11-12-33-14-21(27)34-23-19(25)5-6-20(23)26/h1-6,25-26H,7-15H2,(H,22,24)(H2,28,29,30)
• InChIKey: ULUSNMZJTYBBQU-UHFFFAOYSA-N
• XLogP: -0.06
• TPSA: 186.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.44
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methylphosphonic acid?

The IUPAC name of [4-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methylphosphonic acid (CID 123988029) is [4-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methylphosphonic acid.

What is the SMILES notation for [4-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methylphosphonic acid?

The canonical SMILES for [4-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methylphosphonic acid is O=C(Cc1ccc(CP(=O)(O)O)cc1)NCCOCCOCCOCC(=O)On1c(O)ccc1O.

What is the InChIKey of [4-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methylphosphonic acid?

The InChIKey is ULUSNMZJTYBBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N2O11P/c24-18(13-16-1-3-17(4-2-16)15-35(28,29)30)22-7-8-31-9-10-32-11-12-33-14-21(27)34-23-19(25)5-6-20(23)26/h1-6,25-26H,7-15H2,(H,22,24)(H2,28,29,30).

What are the key properties of [4-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methylphosphonic acid?

[4-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methylphosphonic acid has a molecular weight of 516.44 g/mol, XLogP of -0.06, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[2-[2-[2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]phenyl]methylphosphonic acid is sourced from PubChem (CID 123988029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).