2',4,5',7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one

C20H8Cl4O5 — CID 123676920

IUPAC2',4,5',7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3cc(Cl)c(O)cc3Oc3c2ccc(O)c3Cl)c2c(Cl)ccc(Cl)c21
InChIInChI=1S/C20H8Cl4O5/c21-9-2-3-10(22)16-15(9)19(27)29-20(16)7-1-4-12(25)17(24)18(7)28-14-6-13(26)11(23)5-8(14)20/h1-6,25-26H
InChIKeyCZKDRFUZKNVFBT-UHFFFAOYSA-N
MW470.09 g/mol
LogP6.28
Rot. Bonds

About 2',4,5',7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one

2',4,5',7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 123676920) has the molecular formula C20H8Cl4O5 and a molecular weight of 470.09 g/mol. Its IUPAC name is 2',4,5',7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2',4,5',7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID123676920
Molecular FormulaC20H8Cl4O5
Molecular Weight470.09 g/mol
Exact Mass467.91
IUPAC Name2',4,5',7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3cc(Cl)c(O)cc3Oc3c2ccc(O)c3Cl)c2c(Cl)ccc(Cl)c21
InChIInChI=1S/C20H8Cl4O5/c21-9-2-3-10(22)16-15(9)19(27)29-20(16)7-1-4-12(25)17(24)18(7)28-14-6-13(26)11(23)5-8(14)20/h1-6,25-26H
InChIKeyCZKDRFUZKNVFBT-UHFFFAOYSA-N
XLogP6.28
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.09
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4',5'-dibromo-4,7-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 102445123
2',7'-dichloro-3'-hydroxy-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane
CID 143870805
dipotassium;2',4',5',7'-tetrabromo-4,7-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
CID 22948
5,6-diamino-4,7-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 67570326
2',7'-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',7'-dichloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
CID 131952933
2'-chloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid
CID 175430807
N-(3-azidopropyl)-2',4,7-trichloro-3',6'-dihydroxy-1-oxo-7'-phenylspiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 167312904
4,5-dichloro-6,7-dideuterio-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 87615965
6,7-dichloro-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-4,5-dicarboxylic acid
CID 54255947
4'-chlorospiro[1H-2-benzofuran-3,9'-xanthene]-3',6'-diol
CID 143532366
1',2',4',5,6,7-hexachloro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid
CID 54206211
N-(3-azidopropyl)-4,7-dichloro-3',6'-dihydroxy-1-oxo-2',7'-diphenylspiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 172945139

Frequently Asked Questions

What is the IUPAC name of 2',4,5',7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 2',4,5',7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 123676920) is 2',4,5',7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 2',4,5',7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 2',4,5',7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is O=C1OC2(c3cc(Cl)c(O)cc3Oc3c2ccc(O)c3Cl)c2c(Cl)ccc(Cl)c21.
What is the InChIKey of 2',4,5',7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is CZKDRFUZKNVFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8Cl4O5/c21-9-2-3-10(22)16-15(9)19(27)29-20(16)7-1-4-12(25)17(24)18(7)28-14-6-13(26)11(23)5-8(14)20/h1-6,25-26H.
What are the key properties of 2',4,5',7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
2',4,5',7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 470.09 g/mol, XLogP of 6.28, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2',4,5',7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 123676920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).