(2,5-dihydroxypyrrol-1-yl) 2',4,7,7'-tetrachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate

C25H11Cl4NO9 — CID 57324031

About (2,5-dihydroxypyrrol-1-yl) 2',4,7,7'-tetrachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate

(2,5-dihydroxypyrrol-1-yl) 2',4,7,7'-tetrachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate (PubChem CID 57324031) has the molecular formula C25H11Cl4NO9 and a molecular weight of 611.17 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2',4,7,7'-tetrachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate.

Molecular Properties

• Compound Name: (2,5-dihydroxypyrrol-1-yl) 2',4,7,7'-tetrachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
• PubChem CID: 57324031
• Molecular Formula: C25H11Cl4NO9
• Molecular Weight: 611.17 g/mol
• Exact Mass: 608.92
• IUPAC Name: (2,5-dihydroxypyrrol-1-yl) 2',4,7,7'-tetrachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
• SMILES: O=C(On1c(O)ccc1O)c1cc(Cl)c2c(c1Cl)C1(OC2=O)c2cc(Cl)c(O)cc2Oc2cc(O)c(Cl)cc21
• InChI: InChI=1S/C25H11Cl4NO9/c26-11-4-9-16(6-14(11)31)37-17-7-15(32)12(27)5-10(17)25(9)21-20(24(36)38-25)13(28)3-8(22(21)29)23(35)39-30-18(33)1-2-19(30)34/h1-7,31-34H
• InChIKey: NEOAAJUJUXAYPF-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 147.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.17
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2',4,7,7'-tetrachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?

The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2',4,7,7'-tetrachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate (CID 57324031) is (2,5-dihydroxypyrrol-1-yl) 2',4,7,7'-tetrachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate.

What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2',4,7,7'-tetrachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?

The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2',4,7,7'-tetrachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate is O=C(On1c(O)ccc1O)c1cc(Cl)c2c(c1Cl)C1(OC2=O)c2cc(Cl)c(O)cc2Oc2cc(O)c(Cl)cc21.

What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2',4,7,7'-tetrachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?

The InChIKey is NEOAAJUJUXAYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H11Cl4NO9/c26-11-4-9-16(6-14(11)31)37-17-7-15(32)12(27)5-10(17)25(9)21-20(24(36)38-25)13(28)3-8(22(21)29)23(35)39-30-18(33)1-2-19(30)34/h1-7,31-34H.

What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2',4,7,7'-tetrachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate?

(2,5-dihydroxypyrrol-1-yl) 2',4,7,7'-tetrachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate has a molecular weight of 611.17 g/mol, XLogP of 5.76, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dihydroxypyrrol-1-yl) 2',4,7,7'-tetrachloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate is sourced from PubChem (CID 57324031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).