[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate

C30H30N2O5 — CID 19178314

About [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate

[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate (PubChem CID 19178314) has the molecular formula C30H30N2O5 and a molecular weight of 498.58 g/mol. Its IUPAC name is [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate.

Molecular Properties

• Compound Name: [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
• PubChem CID: 19178314
• Molecular Formula: C30H30N2O5
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.22
• IUPAC Name: [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
• SMILES: COc1cc(/C=C(\C#N)C(=O)NCc2ccccc2)ccc1OC(=O)COc1ccc(C(C)C)c(C)c1
• InChI: InChI=1S/C30H30N2O5/c1-20(2)26-12-11-25(14-21(26)3)36-19-29(33)37-27-13-10-23(16-28(27)35-4)15-24(17-31)30(34)32-18-22-8-6-5-7-9-22/h5-16,20H,18-19H2,1-4H3,(H,32,34)/b24-15+
• InChIKey: FUNIBZQSPWPLHR-BUVRLJJBSA-N
• XLogP: 5.33
• TPSA: 97.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?

The IUPAC name of [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate (CID 19178314) is [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate.

What is the SMILES notation for [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?

The canonical SMILES for [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate is COc1cc(/C=C(\C#N)C(=O)NCc2ccccc2)ccc1OC(=O)COc1ccc(C(C)C)c(C)c1.

What is the InChIKey of [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?

The InChIKey is FUNIBZQSPWPLHR-BUVRLJJBSA-N. The full InChI is InChI=1S/C30H30N2O5/c1-20(2)26-12-11-25(14-21(26)3)36-19-29(33)37-27-13-10-23(16-28(27)35-4)15-24(17-31)30(34)32-18-22-8-6-5-7-9-22/h5-16,20H,18-19H2,1-4H3,(H,32,34)/b24-15+.

What are the key properties of [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?

[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate has a molecular weight of 498.58 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 19178314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).