2'-(benzylamino)-6'-(N-ethyl-4-methylanilino)-4'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

C37H32N2O3 — CID 14297599

IUPAC2'-(benzylamino)-6'-(N-ethyl-4-methylanilino)-4'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(c1ccc(C)cc1)c1ccc2c(c1)Oc1c(C)cc(NCc3ccccc3)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C37H32N2O3/c1-4-39(28-16-14-24(2)15-17-28)29-18-19-32-34(22-29)41-35-25(3)20-27(38-23-26-10-6-5-7-11-26)21-33(35)37(32)31-13-9-8-12-30(31)36(40)42-37/h5-22,38H,4,23H2,1-3H3
InChIKeyHAFSMLXFPLIOIO-UHFFFAOYSA-N
MW552.67 g/mol
LogP8.64
Rot. Bonds6

About 2'-(benzylamino)-6'-(N-ethyl-4-methylanilino)-4'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one

2'-(benzylamino)-6'-(N-ethyl-4-methylanilino)-4'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 14297599) has the molecular formula C37H32N2O3 and a molecular weight of 552.67 g/mol. Its IUPAC name is 2'-(benzylamino)-6'-(N-ethyl-4-methylanilino)-4'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2'-(benzylamino)-6'-(N-ethyl-4-methylanilino)-4'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID14297599
Molecular FormulaC37H32N2O3
Molecular Weight552.67 g/mol
Exact Mass552.24
IUPAC Name2'-(benzylamino)-6'-(N-ethyl-4-methylanilino)-4'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCN(c1ccc(C)cc1)c1ccc2c(c1)Oc1c(C)cc(NCc3ccccc3)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C37H32N2O3/c1-4-39(28-16-14-24(2)15-17-28)29-18-19-32-34(22-29)41-35-25(3)20-27(38-23-26-10-6-5-7-11-26)21-33(35)37(32)31-13-9-8-12-30(31)36(40)42-37/h5-22,38H,4,23H2,1-3H3
InChIKeyHAFSMLXFPLIOIO-UHFFFAOYSA-N
XLogP8.64
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.67
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2'-(benzylamino)-6'-(N-ethyl-4-methylanilino)-4'-methylspiro[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

Frequently Asked Questions

What is the IUPAC name of 2'-(benzylamino)-6'-(N-ethyl-4-methylanilino)-4'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 2'-(benzylamino)-6'-(N-ethyl-4-methylanilino)-4'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 14297599) is 2'-(benzylamino)-6'-(N-ethyl-4-methylanilino)-4'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 2'-(benzylamino)-6'-(N-ethyl-4-methylanilino)-4'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 2'-(benzylamino)-6'-(N-ethyl-4-methylanilino)-4'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is CCN(c1ccc(C)cc1)c1ccc2c(c1)Oc1c(C)cc(NCc3ccccc3)cc1C21OC(=O)c2ccccc21.
What is the InChIKey of 2'-(benzylamino)-6'-(N-ethyl-4-methylanilino)-4'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is HAFSMLXFPLIOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N2O3/c1-4-39(28-16-14-24(2)15-17-28)29-18-19-32-34(22-29)41-35-25(3)20-27(38-23-26-10-6-5-7-11-26)21-33(35)37(32)31-13-9-8-12-30(31)36(40)42-37/h5-22,38H,4,23H2,1-3H3.
What are the key properties of 2'-(benzylamino)-6'-(N-ethyl-4-methylanilino)-4'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one?
2'-(benzylamino)-6'-(N-ethyl-4-methylanilino)-4'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 552.67 g/mol, XLogP of 8.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(benzylamino)-6'-(N-ethyl-4-methylanilino)-4'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 14297599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).