5-(dimethylamino)-7-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one

C29H24N2O3 — CID 67831684

IUPAC5-(dimethylamino)-7-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCN(C)c1cc(N(C)c2ccccc2)c2c(c1)C1(OC2=O)c2ccccc2Oc2ccccc21
InChIInChI=1S/C29H24N2O3/c1-30(2)20-17-23-27(24(18-20)31(3)19-11-5-4-6-12-19)28(32)34-29(23)21-13-7-9-15-25(21)33-26-16-10-8-14-22(26)29/h4-18H,1-3H3
InChIKeyXPTCYRAFILSIJF-UHFFFAOYSA-N
MW448.52 g/mol
LogP6.09
Rot. Bonds3

About 5-(dimethylamino)-7-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one

5-(dimethylamino)-7-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 67831684) has the molecular formula C29H24N2O3 and a molecular weight of 448.52 g/mol. Its IUPAC name is 5-(dimethylamino)-7-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name5-(dimethylamino)-7-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID67831684
Molecular FormulaC29H24N2O3
Molecular Weight448.52 g/mol
Exact Mass448.18
IUPAC Name5-(dimethylamino)-7-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCN(C)c1cc(N(C)c2ccccc2)c2c(c1)C1(OC2=O)c2ccccc2Oc2ccccc21
InChIInChI=1S/C29H24N2O3/c1-30(2)20-17-23-27(24(18-20)31(3)19-11-5-4-6-12-19)28(32)34-29(23)21-13-7-9-15-25(21)33-26-16-10-8-14-22(26)29/h4-18H,1-3H3
InChIKeyXPTCYRAFILSIJF-UHFFFAOYSA-N
XLogP6.09
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-7-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 5-(dimethylamino)-7-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 67831684) is 5-(dimethylamino)-7-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 5-(dimethylamino)-7-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 5-(dimethylamino)-7-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is CN(C)c1cc(N(C)c2ccccc2)c2c(c1)C1(OC2=O)c2ccccc2Oc2ccccc21.
What is the InChIKey of 5-(dimethylamino)-7-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is XPTCYRAFILSIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O3/c1-30(2)20-17-23-27(24(18-20)31(3)19-11-5-4-6-12-19)28(32)34-29(23)21-13-7-9-15-25(21)33-26-16-10-8-14-22(26)29/h4-18H,1-3H3.
What are the key properties of 5-(dimethylamino)-7-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?
5-(dimethylamino)-7-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 448.52 g/mol, XLogP of 6.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-7-(N-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 67831684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).