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

C20H7BrCl4O5 — CID 54193663

IUPAC4'-bromo-4,5,6,7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccc(O)cc3Oc3c2ccc(O)c3Br)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChIInChI=1S/C20H7BrCl4O5/c21-13-9(27)4-3-8-18(13)29-10-5-6(26)1-2-7(10)20(8)12-11(19(28)30-20)14(22)16(24)17(25)15(12)23/h1-5,26-27H
InChIKeyPKGDAUVQRIKKFQ-UHFFFAOYSA-N
MW548.99 g/mol
LogP7.04
Rot. Bonds

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

4'-bromo-4,5,6,7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 54193663) has the molecular formula C20H7BrCl4O5 and a molecular weight of 548.99 g/mol. Its IUPAC name is 4'-bromo-4,5,6,7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name4'-bromo-4,5,6,7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID54193663
Molecular FormulaC20H7BrCl4O5
Molecular Weight548.99 g/mol
Exact Mass545.82
IUPAC Name4'-bromo-4,5,6,7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccc(O)cc3Oc3c2ccc(O)c3Br)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChIInChI=1S/C20H7BrCl4O5/c21-13-9(27)4-3-8-18(13)29-10-5-6(26)1-2-7(10)20(8)12-11(19(28)30-20)14(22)16(24)17(25)15(12)23/h1-5,26-27H
InChIKeyPKGDAUVQRIKKFQ-UHFFFAOYSA-N
XLogP7.04
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.99
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4'-bromo-4,5,6,7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 4'-bromo-4,5,6,7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 54193663) is 4'-bromo-4,5,6,7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 4'-bromo-4,5,6,7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 4'-bromo-4,5,6,7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is O=C1OC2(c3ccc(O)cc3Oc3c2ccc(O)c3Br)c2c(Cl)c(Cl)c(Cl)c(Cl)c21.
What is the InChIKey of 4'-bromo-4,5,6,7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is PKGDAUVQRIKKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H7BrCl4O5/c21-13-9(27)4-3-8-18(13)29-10-5-6(26)1-2-7(10)20(8)12-11(19(28)30-20)14(22)16(24)17(25)15(12)23/h1-5,26-27H.
What are the key properties of 4'-bromo-4,5,6,7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
4'-bromo-4,5,6,7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 548.99 g/mol, XLogP of 7.04, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-bromo-4,5,6,7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 54193663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).