2'-anilino-3'-methyl-6'-[pentyl(prop-2-enyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one

C35H34N2O3 — CID 139647868

About 2'-anilino-3'-methyl-6'-[pentyl(prop-2-enyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one

2'-anilino-3'-methyl-6'-[pentyl(prop-2-enyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 139647868) has the molecular formula C35H34N2O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is 2'-anilino-3'-methyl-6'-[pentyl(prop-2-enyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

• Compound Name: 2'-anilino-3'-methyl-6'-[pentyl(prop-2-enyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
• PubChem CID: 139647868
• Molecular Formula: C35H34N2O3
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.26
• IUPAC Name: 2'-anilino-3'-methyl-6'-[pentyl(prop-2-enyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
• SMILES: C=CCN(CCCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21
• InChI: InChI=1S/C35H34N2O3/c1-4-6-12-20-37(19-5-2)26-17-18-29-33(22-26)39-32-21-24(3)31(36-25-13-8-7-9-14-25)23-30(32)35(29)28-16-11-10-15-27(28)34(38)40-35/h5,7-11,13-18,21-23,36H,2,4,6,12,19-20H2,1,3H3
• InChIKey: FEAVDAUXODZNNJ-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2'-anilino-3'-methyl-6'-[pentyl(prop-2-enyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one?

The IUPAC name of 2'-anilino-3'-methyl-6'-[pentyl(prop-2-enyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 139647868) is 2'-anilino-3'-methyl-6'-[pentyl(prop-2-enyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one.

What is the SMILES notation for 2'-anilino-3'-methyl-6'-[pentyl(prop-2-enyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one?

The canonical SMILES for 2'-anilino-3'-methyl-6'-[pentyl(prop-2-enyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one is C=CCN(CCCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21.

What is the InChIKey of 2'-anilino-3'-methyl-6'-[pentyl(prop-2-enyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one?

The InChIKey is FEAVDAUXODZNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O3/c1-4-6-12-20-37(19-5-2)26-17-18-29-33(22-26)39-32-21-24(3)31(36-25-13-8-7-9-14-25)23-30(32)35(29)28-16-11-10-15-27(28)34(38)40-35/h5,7-11,13-18,21-23,36H,2,4,6,12,19-20H2,1,3H3.

What are the key properties of 2'-anilino-3'-methyl-6'-[pentyl(prop-2-enyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one?

2'-anilino-3'-methyl-6'-[pentyl(prop-2-enyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 530.67 g/mol, XLogP of 8.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-anilino-3'-methyl-6'-[pentyl(prop-2-enyl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 139647868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).