2-[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-dichlorophenoxy]acetic acid

C₁₉H₁₄Cl₂N₂O₄ — CID 1268969

About 2-[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-dichlorophenoxy]acetic acid

2-[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-dichlorophenoxy]acetic acid (PubChem CID 1268969) has the molecular formula C₁₉H₁₄Cl₂N₂O₄ and a molecular weight of 405.24 g/mol. Its IUPAC name is 2-[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-dichlorophenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-dichlorophenoxy]acetic acid
• PubChem CID: 1268969
• Molecular Formula: C₁₉H₁₄Cl₂N₂O₄
• Molecular Weight: 405.24 g/mol
• Exact Mass: 404.03
• IUPAC Name: 2-[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-dichlorophenoxy]acetic acid
• SMILES: N#CC(=Cc1cc(Cl)c(OCC(=O)O)c(Cl)c1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C19H14Cl2N2O4/c20-15-7-13(8-16(21)18(15)27-11-17(24)25)6-14(9-22)19(26)23-10-12-4-2-1-3-5-12/h1-8H,10-11H2,(H,23,26)(H,24,25)
• InChIKey: DWCCERJGJKUWIS-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 99.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.24
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 2-[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-dichlorophenoxy]acetic acid?

The IUPAC name of 2-[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-dichlorophenoxy]acetic acid (CID 1268969) is 2-[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-dichlorophenoxy]acetic acid.

What is the SMILES notation for 2-[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-dichlorophenoxy]acetic acid?

The canonical SMILES for 2-[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-dichlorophenoxy]acetic acid is N#CC(=Cc1cc(Cl)c(OCC(=O)O)c(Cl)c1)C(=O)NCc1ccccc1.

What is the InChIKey of 2-[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-dichlorophenoxy]acetic acid?

The InChIKey is DWCCERJGJKUWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N2O4/c20-15-7-13(8-16(21)18(15)27-11-17(24)25)6-14(9-22)19(26)23-10-12-4-2-1-3-5-12/h1-8H,10-11H2,(H,23,26)(H,24,25).

What are the key properties of 2-[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-dichlorophenoxy]acetic acid?

2-[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-dichlorophenoxy]acetic acid has a molecular weight of 405.24 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-dichlorophenoxy]acetic acid is sourced from PubChem (CID 1268969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 1268969 — identifiers, structure, computed properties (public domain)

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