6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-[2-methyl-4-[methyl(prop-2-enyl)amino]phenyl]-2-benzofuran-1-one

C29H33N3O2 — CID 22153994

About 6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-[2-methyl-4-[methyl(prop-2-enyl)amino]phenyl]-2-benzofuran-1-one

6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-[2-methyl-4-[methyl(prop-2-enyl)amino]phenyl]-2-benzofuran-1-one (PubChem CID 22153994) has the molecular formula C29H33N3O2 and a molecular weight of 455.60 g/mol. Its IUPAC name is 6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-[2-methyl-4-[methyl(prop-2-enyl)amino]phenyl]-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-[2-methyl-4-[methyl(prop-2-enyl)amino]phenyl]-2-benzofuran-1-one
• PubChem CID: 22153994
• Molecular Formula: C29H33N3O2
• Molecular Weight: 455.60 g/mol
• Exact Mass: 455.26
• IUPAC Name: 6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-[2-methyl-4-[methyl(prop-2-enyl)amino]phenyl]-2-benzofuran-1-one
• SMILES: C=CCN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N(C)C)ccc32)c(C)c1
• InChI: InChI=1S/C29H33N3O2/c1-8-17-32(7)24-14-15-26(20(2)18-24)29(21-9-11-22(12-10-21)30(3)4)27-16-13-23(31(5)6)19-25(27)28(33)34-29/h8-16,18-19H,1,17H2,2-7H3
• InChIKey: UHCDEZCPPXZSQR-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 36.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.60
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-[2-methyl-4-[methyl(prop-2-enyl)amino]phenyl]-2-benzofuran-1-one?

The IUPAC name of 6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-[2-methyl-4-[methyl(prop-2-enyl)amino]phenyl]-2-benzofuran-1-one (CID 22153994) is 6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-[2-methyl-4-[methyl(prop-2-enyl)amino]phenyl]-2-benzofuran-1-one.

What is the SMILES notation for 6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-[2-methyl-4-[methyl(prop-2-enyl)amino]phenyl]-2-benzofuran-1-one?

The canonical SMILES for 6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-[2-methyl-4-[methyl(prop-2-enyl)amino]phenyl]-2-benzofuran-1-one is C=CCN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N(C)C)ccc32)c(C)c1.

What is the InChIKey of 6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-[2-methyl-4-[methyl(prop-2-enyl)amino]phenyl]-2-benzofuran-1-one?

The InChIKey is UHCDEZCPPXZSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O2/c1-8-17-32(7)24-14-15-26(20(2)18-24)29(21-9-11-22(12-10-21)30(3)4)27-16-13-23(31(5)6)19-25(27)28(33)34-29/h8-16,18-19H,1,17H2,2-7H3.

What are the key properties of 6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-[2-methyl-4-[methyl(prop-2-enyl)amino]phenyl]-2-benzofuran-1-one?

6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-[2-methyl-4-[methyl(prop-2-enyl)amino]phenyl]-2-benzofuran-1-one has a molecular weight of 455.60 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(dimethylamino)-3-[4-(dimethylamino)phenyl]-3-[2-methyl-4-[methyl(prop-2-enyl)amino]phenyl]-2-benzofuran-1-one is sourced from PubChem (CID 22153994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).