2'-anilino-3'-methyl-6'-(4-propan-2-ylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one

C36H30N2O3 — CID 139806322

About 2'-anilino-3'-methyl-6'-(4-propan-2-ylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one

2'-anilino-3'-methyl-6'-(4-propan-2-ylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 139806322) has the molecular formula C36H30N2O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is 2'-anilino-3'-methyl-6'-(4-propan-2-ylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

• Compound Name: 2'-anilino-3'-methyl-6'-(4-propan-2-ylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
• PubChem CID: 139806322
• Molecular Formula: C36H30N2O3
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.23
• IUPAC Name: 2'-anilino-3'-methyl-6'-(4-propan-2-ylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
• SMILES: Cc1cc2c(cc1Nc1ccccc1)C1(OC(=O)c3ccccc31)c1ccc(Nc3ccc(C(C)C)cc3)cc1O2
• InChI: InChI=1S/C36H30N2O3/c1-22(2)24-13-15-26(16-14-24)37-27-17-18-30-34(20-27)40-33-19-23(3)32(38-25-9-5-4-6-10-25)21-31(33)36(30)29-12-8-7-11-28(29)35(39)41-36/h4-22,37-38H,1-3H3
• InChIKey: SJECQJZOWPCTAF-UHFFFAOYSA-N
• XLogP: 9.17
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2'-anilino-3'-methyl-6'-(4-propan-2-ylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?

The IUPAC name of 2'-anilino-3'-methyl-6'-(4-propan-2-ylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 139806322) is 2'-anilino-3'-methyl-6'-(4-propan-2-ylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

What is the SMILES notation for 2'-anilino-3'-methyl-6'-(4-propan-2-ylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?

The canonical SMILES for 2'-anilino-3'-methyl-6'-(4-propan-2-ylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is Cc1cc2c(cc1Nc1ccccc1)C1(OC(=O)c3ccccc31)c1ccc(Nc3ccc(C(C)C)cc3)cc1O2.

What is the InChIKey of 2'-anilino-3'-methyl-6'-(4-propan-2-ylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?

The InChIKey is SJECQJZOWPCTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N2O3/c1-22(2)24-13-15-26(16-14-24)37-27-17-18-30-34(20-27)40-33-19-23(3)32(38-25-9-5-4-6-10-25)21-31(33)36(30)29-12-8-7-11-28(29)35(39)41-36/h4-22,37-38H,1-3H3.

What are the key properties of 2'-anilino-3'-methyl-6'-(4-propan-2-ylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?

2'-anilino-3'-methyl-6'-(4-propan-2-ylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 538.65 g/mol, XLogP of 9.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-anilino-3'-methyl-6'-(4-propan-2-ylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 139806322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).