3',6'-bis(dimethylamino)-6-(2-methylpropanoyl)spiro[2-benzofuran-3,9'-xanthene]-1-one

C28H28N2O4 — CID 126730967

IUPAC3',6'-bis(dimethylamino)-6-(2-methylpropanoyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCC(C)C(=O)c1ccc2c(c1)C(=O)OC21c2ccc(N(C)C)cc2Oc2cc(N(C)C)ccc21
InChIInChI=1S/C28H28N2O4/c1-16(2)26(31)17-7-10-21-20(13-17)27(32)34-28(21)22-11-8-18(29(3)4)14-24(22)33-25-15-19(30(5)6)9-12-23(25)28/h7-16H,1-6H3
InChIKeyKDHAHEHVYJODEJ-UHFFFAOYSA-N
MW456.54 g/mol
LogP5.23
Rot. Bonds4

About 3',6'-bis(dimethylamino)-6-(2-methylpropanoyl)spiro[2-benzofuran-3,9'-xanthene]-1-one

3',6'-bis(dimethylamino)-6-(2-methylpropanoyl)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 126730967) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is 3',6'-bis(dimethylamino)-6-(2-methylpropanoyl)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3',6'-bis(dimethylamino)-6-(2-methylpropanoyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID126730967
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Name3',6'-bis(dimethylamino)-6-(2-methylpropanoyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCC(C)C(=O)c1ccc2c(c1)C(=O)OC21c2ccc(N(C)C)cc2Oc2cc(N(C)C)ccc21
InChIInChI=1S/C28H28N2O4/c1-16(2)26(31)17-7-10-21-20(13-17)27(32)34-28(21)22-11-8-18(29(3)4)14-24(22)33-25-15-19(30(5)6)9-12-23(25)28/h7-16H,1-6H3
InChIKeyKDHAHEHVYJODEJ-UHFFFAOYSA-N
XLogP5.23
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

Analyze 3',6'-bis(dimethylamino)-6-(2-methylpropanoyl)spiro[2-benzofuran-3,9'-xanthene]-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3',6'-bis(dimethylamino)-6-nitrocarbonylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 144895177
3',6'-bis(dimethylamino)-6-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 134168396
bis(3',6'-bis(dimethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one);ethane
CID 158025143
3',6'-bis(dimethylamino)-1-oxo-N-phosphanylspiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 145079760
S-benzyl 2-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]ethanethioate
CID 102353647
6'-(dimethylamino)-N,N-dimethyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-amine oxide
CID 126580660
6'-(dimethylamino)-2'-(N,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 54258165
3',6'-bis(dimethylamino)-N-[2-[2-[hydroxy(methyl)amino]ethoxy]ethyl]-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 165403554
6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)-2-benzofuran-1-one
CID 20731315
3'-acetyloxy-6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
CID 90689393
3',7'-bis(dimethylamino)-5',5'-dimethyl-1-oxospiro[2-benzofuran-3,10'-benzo[b][1]benzosiline]-5-carboxylic acid
CID 164517277
(6'-acetyloxy-5-carbonazidoyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 91188977

Frequently Asked Questions

What is the IUPAC name of 3',6'-bis(dimethylamino)-6-(2-methylpropanoyl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 3',6'-bis(dimethylamino)-6-(2-methylpropanoyl)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 126730967) is 3',6'-bis(dimethylamino)-6-(2-methylpropanoyl)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 3',6'-bis(dimethylamino)-6-(2-methylpropanoyl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 3',6'-bis(dimethylamino)-6-(2-methylpropanoyl)spiro[2-benzofuran-3,9'-xanthene]-1-one is CC(C)C(=O)c1ccc2c(c1)C(=O)OC21c2ccc(N(C)C)cc2Oc2cc(N(C)C)ccc21.
What is the InChIKey of 3',6'-bis(dimethylamino)-6-(2-methylpropanoyl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is KDHAHEHVYJODEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-16(2)26(31)17-7-10-21-20(13-17)27(32)34-28(21)22-11-8-18(29(3)4)14-24(22)33-25-15-19(30(5)6)9-12-23(25)28/h7-16H,1-6H3.
What are the key properties of 3',6'-bis(dimethylamino)-6-(2-methylpropanoyl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
3',6'-bis(dimethylamino)-6-(2-methylpropanoyl)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 456.54 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-bis(dimethylamino)-6-(2-methylpropanoyl)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 126730967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).