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

C20H8Br2Cl2O5 — CID 102445123

IUPAC4',5'-dibromo-4,7-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccc(O)c(Br)c3Oc3c2ccc(O)c3Br)c2c(Cl)ccc(Cl)c21
InChIInChI=1S/C20H8Br2Cl2O5/c21-15-11(25)5-1-7-17(15)28-18-8(2-6-12(26)16(18)22)20(7)14-10(24)4-3-9(23)13(14)19(27)29-20/h1-6,25-26H
InChIKeyXITYPBNGKHKQFD-UHFFFAOYSA-N
MW558.99 g/mol
LogP6.50
Rot. Bonds

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

4',5'-dibromo-4,7-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 102445123) has the molecular formula C20H8Br2Cl2O5 and a molecular weight of 558.99 g/mol. Its IUPAC name is 4',5'-dibromo-4,7-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name4',5'-dibromo-4,7-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID102445123
Molecular FormulaC20H8Br2Cl2O5
Molecular Weight558.99 g/mol
Exact Mass555.81
IUPAC Name4',5'-dibromo-4,7-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESO=C1OC2(c3ccc(O)c(Br)c3Oc3c2ccc(O)c3Br)c2c(Cl)ccc(Cl)c21
InChIInChI=1S/C20H8Br2Cl2O5/c21-15-11(25)5-1-7-17(15)28-18-8(2-6-12(26)16(18)22)20(7)14-10(24)4-3-9(23)13(14)19(27)29-20/h1-6,25-26H
InChIKeyXITYPBNGKHKQFD-UHFFFAOYSA-N
XLogP6.50
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.99
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4',5'-dibromo-4,7-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one with MolForge

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Related Compounds

dipotassium;2',4',5',7'-tetrabromo-4,7-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
CID 22948
2',4,5',7-tetrachloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 123676920
disodium;4',5'-dibromo-4,5,6,7-tetrachloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
CID 15842095
7-amino-3',6'-dihydroxy-4',5'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 54166579
7-chloro-3',6'-dihydroxy-2',4,4',5,5',7'-hexaiodospiro[2-benzofuran-3,9'-xanthene]-1-one
CID 11607760
6,7-dihydroxyspiro[2-benzofuran-3,13'-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene]-1-one
CID 123820274
4,5,6,7-tetrabromo-4'-chloro-3',6'-dihydroxy-2',5',7'-triiodospiro[2-benzofuran-3,9'-xanthene]-1-one
CID 51037209
dialuminum;tris(4',5'-dibromo-4,5,6,7-tetrachloro-2',7'-diethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate)
CID 71765452
1'-chloro-3',6'-dihydroxy-4,5,6,7-tetraiodospiro[2-benzofuran-3,9'-xanthene]-1-one
CID 70537733
5,6-diamino-4,7-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 67570326
1',2',4',5',7'-pentabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 156905114
2-[[5'-[bis(carboxymethyl)amino]-3',6'-dihydroxy-4-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-yl]-(carboxymethyl)amino]acetic acid
CID 21107435

Frequently Asked Questions

What is the IUPAC name of 4',5'-dibromo-4,7-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 4',5'-dibromo-4,7-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 102445123) is 4',5'-dibromo-4,7-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 4',5'-dibromo-4,7-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 4',5'-dibromo-4,7-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is O=C1OC2(c3ccc(O)c(Br)c3Oc3c2ccc(O)c3Br)c2c(Cl)ccc(Cl)c21.
What is the InChIKey of 4',5'-dibromo-4,7-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is XITYPBNGKHKQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8Br2Cl2O5/c21-15-11(25)5-1-7-17(15)28-18-8(2-6-12(26)16(18)22)20(7)14-10(24)4-3-9(23)13(14)19(27)29-20/h1-6,25-26H.
What are the key properties of 4',5'-dibromo-4,7-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
4',5'-dibromo-4,7-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 558.99 g/mol, XLogP of 6.50, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4',5'-dibromo-4,7-dichloro-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 102445123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).