4',5'-dibromo-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

C25H21Br2NO3 — CID 58544336

IUPAC4',5'-dibromo-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1Br)Oc1c(ccc(C)c1Br)C21OC(=O)c2ccccc21
InChIInChI=1S/C25H21Br2NO3/c1-4-28(5-2)19-13-12-18-23(21(19)27)30-22-17(11-10-14(3)20(22)26)25(18)16-9-7-6-8-15(16)24(29)31-25/h6-13H,4-5H2,1-3H3
InChIKeySQTGJPIVGXSRDQ-UHFFFAOYSA-N
MW543.26 g/mol
LogP6.93
Rot. Bonds3

About 4',5'-dibromo-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

4',5'-dibromo-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 58544336) has the molecular formula C25H21Br2NO3 and a molecular weight of 543.26 g/mol. Its IUPAC name is 4',5'-dibromo-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name4',5'-dibromo-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID58544336
Molecular FormulaC25H21Br2NO3
Molecular Weight543.26 g/mol
Exact Mass540.99
IUPAC Name4',5'-dibromo-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(CC)c1ccc2c(c1Br)Oc1c(ccc(C)c1Br)C21OC(=O)c2ccccc21
InChIInChI=1S/C25H21Br2NO3/c1-4-28(5-2)19-13-12-18-23(21(19)27)30-22-17(11-10-14(3)20(22)26)25(18)16-9-7-6-8-15(16)24(29)31-25/h6-13H,4-5H2,1-3H3
InChIKeySQTGJPIVGXSRDQ-UHFFFAOYSA-N
XLogP6.93
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.26
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

10'-(diethylamino)spiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one
CID 90471691
2',7'-dibutyl-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58544334
6'-(diethylamino)-3'-methyl-2'-(4-methyl-N-(4-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139639419
3,3-bis[4-(dibutylamino)-2-methylphenyl]-2-benzofuran-1-one;3,3-bis[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one
CID 157114567
2',4',5',7'-tetrabromo-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate
CID 4677702
6'-(diethylamino)-2'-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)-3'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139629894
3',6'-bis[[tert-butyl(dimethyl)silyl]oxy]-4',5'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 21072228
3,3-bis(2-amino-3,4-dimethylphenyl)-2-benzofuran-1-one
CID 21226353
3',6'-bis[4-(diethylamino)anilino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 11422222
sodium;hydride;2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 154825144
2'-chloro-6'-[ethyl(octyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139647853
2'-(N-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 143856827

Frequently Asked Questions

What is the IUPAC name of 4',5'-dibromo-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 4',5'-dibromo-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 58544336) is 4',5'-dibromo-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 4',5'-dibromo-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 4',5'-dibromo-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is CCN(CC)c1ccc2c(c1Br)Oc1c(ccc(C)c1Br)C21OC(=O)c2ccccc21.
What is the InChIKey of 4',5'-dibromo-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is SQTGJPIVGXSRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Br2NO3/c1-4-28(5-2)19-13-12-18-23(21(19)27)30-22-17(11-10-14(3)20(22)26)25(18)16-9-7-6-8-15(16)24(29)31-25/h6-13H,4-5H2,1-3H3.
What are the key properties of 4',5'-dibromo-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
4',5'-dibromo-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 543.26 g/mol, XLogP of 6.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4',5'-dibromo-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 58544336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).