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

C25H13F2NO9 — CID 90871271

IUPAC(2,5-dihydroxypyrrol-1-yl) 2',7'-difluoro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate
SMILESO=C(On1c(O)ccc1O)c1cccc2c1C(=O)OC21c2cc(F)c(O)cc2Oc2cc(O)c(F)cc21
InChIInChI=1S/C25H13F2NO9/c26-14-6-12-18(8-16(14)29)35-19-9-17(30)15(27)7-13(19)25(12)11-3-1-2-10(22(11)24(34)36-25)23(33)37-28-20(31)4-5-21(28)32/h1-9,29-32H
InChIKeyZYUWXEXILMCWDS-UHFFFAOYSA-N
MW509.37 g/mol
LogP3.43
Rot. Bonds2

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

(2,5-dihydroxypyrrol-1-yl) 2',7'-difluoro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate (PubChem CID 90871271) has the molecular formula C25H13F2NO9 and a molecular weight of 509.37 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2',7'-difluoro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2',7'-difluoro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate
PubChem CID90871271
Molecular FormulaC25H13F2NO9
Molecular Weight509.37 g/mol
Exact Mass509.06
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2',7'-difluoro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate
SMILESO=C(On1c(O)ccc1O)c1cccc2c1C(=O)OC21c2cc(F)c(O)cc2Oc2cc(O)c(F)cc21
InChIInChI=1S/C25H13F2NO9/c26-14-6-12-18(8-16(14)29)35-19-9-17(30)15(27)7-13(19)25(12)11-3-1-2-10(22(11)24(34)36-25)23(33)37-28-20(31)4-5-21(28)32/h1-9,29-32H
InChIKeyZYUWXEXILMCWDS-UHFFFAOYSA-N
XLogP3.43
TPSA147.68 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.37
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2',7'-difluoro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2',7'-difluoro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate (CID 90871271) is (2,5-dihydroxypyrrol-1-yl) 2',7'-difluoro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2',7'-difluoro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2',7'-difluoro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate is O=C(On1c(O)ccc1O)c1cccc2c1C(=O)OC21c2cc(F)c(O)cc2Oc2cc(O)c(F)cc21.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2',7'-difluoro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate?
The InChIKey is ZYUWXEXILMCWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13F2NO9/c26-14-6-12-18(8-16(14)29)35-19-9-17(30)15(27)7-13(19)25(12)11-3-1-2-10(22(11)24(34)36-25)23(33)37-28-20(31)4-5-21(28)32/h1-9,29-32H.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2',7'-difluoro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate?
(2,5-dihydroxypyrrol-1-yl) 2',7'-difluoro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate has a molecular weight of 509.37 g/mol, XLogP of 3.43, 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',7'-difluoro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate is sourced from PubChem (CID 90871271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).