2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethylcarbamic acid

C28H26N2O10 — CID 137481418

About 2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethylcarbamic acid

2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethylcarbamic acid (PubChem CID 137481418) has the molecular formula C28H26N2O10 and a molecular weight of 550.52 g/mol. Its IUPAC name is 2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethylcarbamic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethylcarbamic acid
• PubChem CID: 137481418
• Molecular Formula: C28H26N2O10
• Molecular Weight: 550.52 g/mol
• Exact Mass: 550.16
• IUPAC Name: 2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethylcarbamic acid
• SMILES: O=C(O)NCCOCCOCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
• InChI: InChI=1S/C28H26N2O10/c31-17-2-5-21-23(14-17)39-24-15-18(32)3-6-22(24)28(21)20-4-1-16(13-19(20)26(34)40-28)25(33)29-7-9-37-11-12-38-10-8-30-27(35)36/h1-6,13-15,30-32H,7-12H2,(H,29,33)(H,35,36)
• InChIKey: HDNQEEHQIFSJAD-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 172.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.52
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethylcarbamic acid?

The IUPAC name of 2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethylcarbamic acid (CID 137481418) is 2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethylcarbamic acid.

What is the SMILES notation for 2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethylcarbamic acid?

The canonical SMILES for 2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethylcarbamic acid is O=C(O)NCCOCCOCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.

What is the InChIKey of 2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethylcarbamic acid?

The InChIKey is HDNQEEHQIFSJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O10/c31-17-2-5-21-23(14-17)39-24-15-18(32)3-6-22(24)28(21)20-4-1-16(13-19(20)26(34)40-28)25(33)29-7-9-37-11-12-38-10-8-30-27(35)36/h1-6,13-15,30-32H,7-12H2,(H,29,33)(H,35,36).

What are the key properties of 2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethylcarbamic acid?

2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethylcarbamic acid has a molecular weight of 550.52 g/mol, XLogP of 2.70, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethylcarbamic acid is sourced from PubChem (CID 137481418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).