3'-[(N,4-dimethylanilino)methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one

C29H23NO3 — CID 140885373

IUPAC3'-[(N,4-dimethylanilino)methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCc1ccc(N(C)Cc2ccc3c(c2)Oc2ccccc2C32OC(=O)c3ccccc32)cc1
InChIInChI=1S/C29H23NO3/c1-19-11-14-21(15-12-19)30(2)18-20-13-16-25-27(17-20)32-26-10-6-5-9-24(26)29(25)23-8-4-3-7-22(23)28(31)33-29/h3-17H,18H2,1-2H3
InChIKeyOKJWIJWLRCGHQL-UHFFFAOYSA-N
MW433.51 g/mol
LogP6.20
Rot. Bonds3

About 3'-[(N,4-dimethylanilino)methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one

3'-[(N,4-dimethylanilino)methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 140885373) has the molecular formula C29H23NO3 and a molecular weight of 433.51 g/mol. Its IUPAC name is 3'-[(N,4-dimethylanilino)methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3'-[(N,4-dimethylanilino)methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID140885373
Molecular FormulaC29H23NO3
Molecular Weight433.51 g/mol
Exact Mass433.17
IUPAC Name3'-[(N,4-dimethylanilino)methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCc1ccc(N(C)Cc2ccc3c(c2)Oc2ccccc2C32OC(=O)c3ccccc32)cc1
InChIInChI=1S/C29H23NO3/c1-19-11-14-21(15-12-19)30(2)18-20-13-16-25-27(17-20)32-26-10-6-5-9-24(26)29(25)23-8-4-3-7-22(23)28(31)33-29/h3-17H,18H2,1-2H3
InChIKeyOKJWIJWLRCGHQL-UHFFFAOYSA-N
XLogP6.20
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

6'-(dimethylamino)-2'-(N,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 54258165
bis(3',6'-bis(dimethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one);ethane
CID 158025143
2'-chloro-6'-(N-ethyl-4-methylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14297605
3'-tert-butylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 19829084
2'-chloro-6'-[methyl(propyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14177672
6'-(diethylamino)-3'-methyl-2'-(4-methyl-N-(4-methylphenyl)anilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139639419
6'-(N-methylanilino)-2'-phenylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 20661807
3'-methyl-6'-propan-2-ylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58112656
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
2'-(N-ethyl-2,4-dimethylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 143856827
3'-(hydroxymethyl)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58299391
3',6'-bis[(2,4-dimethylphenyl)methylamino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58252919

Frequently Asked Questions

What is the IUPAC name of 3'-[(N,4-dimethylanilino)methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 3'-[(N,4-dimethylanilino)methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 140885373) is 3'-[(N,4-dimethylanilino)methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 3'-[(N,4-dimethylanilino)methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 3'-[(N,4-dimethylanilino)methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one is Cc1ccc(N(C)Cc2ccc3c(c2)Oc2ccccc2C32OC(=O)c3ccccc32)cc1.
What is the InChIKey of 3'-[(N,4-dimethylanilino)methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is OKJWIJWLRCGHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO3/c1-19-11-14-21(15-12-19)30(2)18-20-13-16-25-27(17-20)32-26-10-6-5-9-24(26)29(25)23-8-4-3-7-22(23)28(31)33-29/h3-17H,18H2,1-2H3.
What are the key properties of 3'-[(N,4-dimethylanilino)methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one?
3'-[(N,4-dimethylanilino)methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 433.51 g/mol, XLogP of 6.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-[(N,4-dimethylanilino)methyl]spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 140885373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).