3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyano-N-naphthalen-2-ylprop-2-enamide

C29H23N3O4 — CID 4710809

About 3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyano-N-naphthalen-2-ylprop-2-enamide

3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyano-N-naphthalen-2-ylprop-2-enamide (PubChem CID 4710809) has the molecular formula C29H23N3O4 and a molecular weight of 477.52 g/mol. Its IUPAC name is 3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyano-N-naphthalen-2-ylprop-2-enamide.

Molecular Properties

• Compound Name: 3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyano-N-naphthalen-2-ylprop-2-enamide
• PubChem CID: 4710809
• Molecular Formula: C29H23N3O4
• Molecular Weight: 477.52 g/mol
• Exact Mass: 477.17
• IUPAC Name: 3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyano-N-naphthalen-2-ylprop-2-enamide
• SMILES: COc1cc(C=C(C#N)C(=O)Nc2ccc3ccccc3c2)ccc1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C29H23N3O4/c1-35-27-16-20(11-14-26(27)36-19-28(33)31-24-9-3-2-4-10-24)15-23(18-30)29(34)32-25-13-12-21-7-5-6-8-22(21)17-25/h2-17H,19H2,1H3,(H,31,33)(H,32,34)
• InChIKey: GDZQIQMNTITJIX-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 100.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.52
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyano-N-naphthalen-2-ylprop-2-enamide?

The IUPAC name of 3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyano-N-naphthalen-2-ylprop-2-enamide (CID 4710809) is 3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyano-N-naphthalen-2-ylprop-2-enamide.

What is the SMILES notation for 3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyano-N-naphthalen-2-ylprop-2-enamide?

The canonical SMILES for 3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyano-N-naphthalen-2-ylprop-2-enamide is COc1cc(C=C(C#N)C(=O)Nc2ccc3ccccc3c2)ccc1OCC(=O)Nc1ccccc1.

What is the InChIKey of 3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyano-N-naphthalen-2-ylprop-2-enamide?

The InChIKey is GDZQIQMNTITJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O4/c1-35-27-16-20(11-14-26(27)36-19-28(33)31-24-9-3-2-4-10-24)15-23(18-30)29(34)32-25-13-12-21-7-5-6-8-22(21)17-25/h2-17H,19H2,1H3,(H,31,33)(H,32,34).

What are the key properties of 3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyano-N-naphthalen-2-ylprop-2-enamide?

3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyano-N-naphthalen-2-ylprop-2-enamide has a molecular weight of 477.52 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]-2-cyano-N-naphthalen-2-ylprop-2-enamide is sourced from PubChem (CID 4710809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).