N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-2-methylprop-2-enamide;ethane;2-methylprop-2-enoic acid

C28H34N2O4 — CID 156741221

About N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-2-methylprop-2-enamide;ethane;2-methylprop-2-enoic acid

N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-2-methylprop-2-enamide;ethane;2-methylprop-2-enoic acid (PubChem CID 156741221) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-2-methylprop-2-enamide;ethane;2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-2-methylprop-2-enamide;ethane;2-methylprop-2-enoic acid
• PubChem CID: 156741221
• Molecular Formula: C28H34N2O4
• Molecular Weight: 462.59 g/mol
• Exact Mass: 462.25
• IUPAC Name: N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-2-methylprop-2-enamide;ethane;2-methylprop-2-enoic acid
• SMILES: C=C(C)C(=O)Nc1cc(-c2ccc(C(C)C)cc2)c2c(c1C#N)CCO2.C=C(C)C(=O)O.CC
• InChI: InChI=1S/C22H22N2O2.C4H6O2.C2H6/c1-13(2)15-5-7-16(8-6-15)18-11-20(24-22(25)14(3)4)19(12-23)17-9-10-26-21(17)18;1-3(2)4(5)6;1-2/h5-8,11,13H,3,9-10H2,1-2,4H3,(H,24,25);1H2,2H3,(H,5,6);1-2H3
• InChIKey: XYJSPKBHEJQBMH-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 99.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.59
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-2-methylprop-2-enamide;ethane;2-methylprop-2-enoic acid?

The IUPAC name of N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-2-methylprop-2-enamide;ethane;2-methylprop-2-enoic acid (CID 156741221) is N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-2-methylprop-2-enamide;ethane;2-methylprop-2-enoic acid.

What is the SMILES notation for N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-2-methylprop-2-enamide;ethane;2-methylprop-2-enoic acid?

The canonical SMILES for N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-2-methylprop-2-enamide;ethane;2-methylprop-2-enoic acid is C=C(C)C(=O)Nc1cc(-c2ccc(C(C)C)cc2)c2c(c1C#N)CCO2.C=C(C)C(=O)O.CC.

What is the InChIKey of N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-2-methylprop-2-enamide;ethane;2-methylprop-2-enoic acid?

The InChIKey is XYJSPKBHEJQBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2.C4H6O2.C2H6/c1-13(2)15-5-7-16(8-6-15)18-11-20(24-22(25)14(3)4)19(12-23)17-9-10-26-21(17)18;1-3(2)4(5)6;1-2/h5-8,11,13H,3,9-10H2,1-2,4H3,(H,24,25);1H2,2H3,(H,5,6);1-2H3.

What are the key properties of N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-2-methylprop-2-enamide;ethane;2-methylprop-2-enoic acid?

N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-2-methylprop-2-enamide;ethane;2-methylprop-2-enoic acid has a molecular weight of 462.59 g/mol, XLogP of 6.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-cyano-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-5-yl]-2-methylprop-2-enamide;ethane;2-methylprop-2-enoic acid is sourced from PubChem (CID 156741221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).