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

C25H13Cl2NO9 — CID 90897455

IUPAC(2,5-dihydroxypyrrol-1-yl) 4,7-dichloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate
SMILESO=C(On1c(O)ccc1O)c1cc(Cl)c2c(c1Cl)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C25H13Cl2NO9/c26-15-9-12(23(33)37-28-18(31)5-6-19(28)32)22(27)20-21(15)25(36-24(20)34)13-3-1-10(29)7-16(13)35-17-8-11(30)2-4-14(17)25/h1-9,29-32H
InChIKeyVZKVHIAWJHFJPZ-UHFFFAOYSA-N
MW542.28 g/mol
LogP4.45
Rot. Bonds2

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

(2,5-dihydroxypyrrol-1-yl) 4,7-dichloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate (PubChem CID 90897455) has the molecular formula C25H13Cl2NO9 and a molecular weight of 542.28 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4,7-dichloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4,7-dichloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate
PubChem CID90897455
Molecular FormulaC25H13Cl2NO9
Molecular Weight542.28 g/mol
Exact Mass541.00
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4,7-dichloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate
SMILESO=C(On1c(O)ccc1O)c1cc(Cl)c2c(c1Cl)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIInChI=1S/C25H13Cl2NO9/c26-15-9-12(23(33)37-28-18(31)5-6-19(28)32)22(27)20-21(15)25(36-24(20)34)13-3-1-10(29)7-16(13)35-17-8-11(30)2-4-14(17)25/h1-9,29-32H
InChIKeyVZKVHIAWJHFJPZ-UHFFFAOYSA-N
XLogP4.45
TPSA147.68 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.28
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4,7-dichloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4,7-dichloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate (CID 90897455) is (2,5-dihydroxypyrrol-1-yl) 4,7-dichloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4,7-dichloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4,7-dichloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate is O=C(On1c(O)ccc1O)c1cc(Cl)c2c(c1Cl)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4,7-dichloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate?
The InChIKey is VZKVHIAWJHFJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13Cl2NO9/c26-15-9-12(23(33)37-28-18(31)5-6-19(28)32)22(27)20-21(15)25(36-24(20)34)13-3-1-10(29)7-16(13)35-17-8-11(30)2-4-14(17)25/h1-9,29-32H.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4,7-dichloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate?
(2,5-dihydroxypyrrol-1-yl) 4,7-dichloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate has a molecular weight of 542.28 g/mol, XLogP of 4.45, 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) 4,7-dichloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate is sourced from PubChem (CID 90897455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).