3'-(2-methylanilino)-6'-(2-methyl-N-octylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one

C42H42N2O3 — CID 102394110

About 3'-(2-methylanilino)-6'-(2-methyl-N-octylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one

3'-(2-methylanilino)-6'-(2-methyl-N-octylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 102394110) has the molecular formula C42H42N2O3 and a molecular weight of 622.81 g/mol. Its IUPAC name is 3'-(2-methylanilino)-6'-(2-methyl-N-octylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

• Compound Name: 3'-(2-methylanilino)-6'-(2-methyl-N-octylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
• PubChem CID: 102394110
• Molecular Formula: C42H42N2O3
• Molecular Weight: 622.81 g/mol
• Exact Mass: 622.32
• IUPAC Name: 3'-(2-methylanilino)-6'-(2-methyl-N-octylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one
• SMILES: CCCCCCCCN(c1ccc2c(c1)Oc1cc(Nc3ccccc3C)ccc1C21OC(=O)c2ccccc21)c1ccccc1C
• InChI: InChI=1S/C42H42N2O3/c1-4-5-6-7-8-15-26-44(38-21-14-10-17-30(38)3)32-23-25-36-40(28-32)46-39-27-31(43-37-20-13-9-16-29(37)2)22-24-35(39)42(36)34-19-12-11-18-33(34)41(45)47-42/h9-14,16-25,27-28,43H,4-8,15,26H2,1-3H3
• InChIKey: RZPLJMHLOGDNRF-UHFFFAOYSA-N
• XLogP: 11.11
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.81
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3'-(2-methylanilino)-6'-(2-methyl-N-octylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?

The IUPAC name of 3'-(2-methylanilino)-6'-(2-methyl-N-octylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 102394110) is 3'-(2-methylanilino)-6'-(2-methyl-N-octylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one.

What is the SMILES notation for 3'-(2-methylanilino)-6'-(2-methyl-N-octylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?

The canonical SMILES for 3'-(2-methylanilino)-6'-(2-methyl-N-octylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is CCCCCCCCN(c1ccc2c(c1)Oc1cc(Nc3ccccc3C)ccc1C21OC(=O)c2ccccc21)c1ccccc1C.

What is the InChIKey of 3'-(2-methylanilino)-6'-(2-methyl-N-octylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?

The InChIKey is RZPLJMHLOGDNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N2O3/c1-4-5-6-7-8-15-26-44(38-21-14-10-17-30(38)3)32-23-25-36-40(28-32)46-39-27-31(43-37-20-13-9-16-29(37)2)22-24-35(39)42(36)34-19-12-11-18-33(34)41(45)47-42/h9-14,16-25,27-28,43H,4-8,15,26H2,1-3H3.

What are the key properties of 3'-(2-methylanilino)-6'-(2-methyl-N-octylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one?

3'-(2-methylanilino)-6'-(2-methyl-N-octylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 622.81 g/mol, XLogP of 11.11, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-(2-methylanilino)-6'-(2-methyl-N-octylanilino)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 102394110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).