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

C27H28N2O3 — CID 134168396

IUPAC3',6'-bis(dimethylamino)-6-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCC(C)c1ccc2c(c1)C(=O)OC21c2ccc(N(C)C)cc2Oc2cc(N(C)C)ccc21
InChIInChI=1S/C27H28N2O3/c1-16(2)17-7-10-21-20(13-17)26(30)32-27(21)22-11-8-18(28(3)4)14-24(22)31-25-15-19(29(5)6)9-12-23(25)27/h7-16H,1-6H3
InChIKeyYJYIMQKTNBCTDB-UHFFFAOYSA-N
MW428.53 g/mol
LogP5.51
Rot. Bonds3

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

3',6'-bis(dimethylamino)-6-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 134168396) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 3',6'-bis(dimethylamino)-6-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3',6'-bis(dimethylamino)-6-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID134168396
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name3',6'-bis(dimethylamino)-6-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCC(C)c1ccc2c(c1)C(=O)OC21c2ccc(N(C)C)cc2Oc2cc(N(C)C)ccc21
InChIInChI=1S/C27H28N2O3/c1-16(2)17-7-10-21-20(13-17)26(30)32-27(21)22-11-8-18(28(3)4)14-24(22)31-25-15-19(29(5)6)9-12-23(25)27/h7-16H,1-6H3
InChIKeyYJYIMQKTNBCTDB-UHFFFAOYSA-N
XLogP5.51
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3',6'-bis(dimethylamino)-6-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 3',6'-bis(dimethylamino)-6-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 134168396) is 3',6'-bis(dimethylamino)-6-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 3',6'-bis(dimethylamino)-6-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 3',6'-bis(dimethylamino)-6-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one is CC(C)c1ccc2c(c1)C(=O)OC21c2ccc(N(C)C)cc2Oc2cc(N(C)C)ccc21.
What is the InChIKey of 3',6'-bis(dimethylamino)-6-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is YJYIMQKTNBCTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-16(2)17-7-10-21-20(13-17)26(30)32-27(21)22-11-8-18(28(3)4)14-24(22)31-25-15-19(29(5)6)9-12-23(25)27/h7-16H,1-6H3.
What are the key properties of 3',6'-bis(dimethylamino)-6-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one?
3',6'-bis(dimethylamino)-6-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 428.53 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3',6'-bis(dimethylamino)-6-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 134168396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).