[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(2,4-dibromophenoxy)acetate

C22H18Br2N2O5 — CID 5059554

About [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(2,4-dibromophenoxy)acetate

[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(2,4-dibromophenoxy)acetate (PubChem CID 5059554) has the molecular formula C22H18Br2N2O5 and a molecular weight of 550.20 g/mol. Its IUPAC name is [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(2,4-dibromophenoxy)acetate.

Molecular Properties

• Compound Name: [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(2,4-dibromophenoxy)acetate
• PubChem CID: 5059554
• Molecular Formula: C22H18Br2N2O5
• Molecular Weight: 550.20 g/mol
• Exact Mass: 547.96
• IUPAC Name: [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(2,4-dibromophenoxy)acetate
• SMILES: C=CCNC(=O)C(C#N)=Cc1ccc(OC(=O)COc2ccc(Br)cc2Br)c(OC)c1
• InChI: InChI=1S/C22H18Br2N2O5/c1-3-8-26-22(28)15(12-25)9-14-4-6-19(20(10-14)29-2)31-21(27)13-30-18-7-5-16(23)11-17(18)24/h3-7,9-11H,1,8,13H2,2H3,(H,26,28)
• InChIKey: CWQNYVCZMJBSEJ-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 97.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.20
LogP ≤ 5	4.41
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': 'isolated_alkene', '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-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(2,4-dibromophenoxy)acetate?

The IUPAC name of [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(2,4-dibromophenoxy)acetate (CID 5059554) is [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(2,4-dibromophenoxy)acetate.

What is the SMILES notation for [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(2,4-dibromophenoxy)acetate?

The canonical SMILES for [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(2,4-dibromophenoxy)acetate is C=CCNC(=O)C(C#N)=Cc1ccc(OC(=O)COc2ccc(Br)cc2Br)c(OC)c1.

What is the InChIKey of [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(2,4-dibromophenoxy)acetate?

The InChIKey is CWQNYVCZMJBSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Br2N2O5/c1-3-8-26-22(28)15(12-25)9-14-4-6-19(20(10-14)29-2)31-21(27)13-30-18-7-5-16(23)11-17(18)24/h3-7,9-11H,1,8,13H2,2H3,(H,26,28).

What are the key properties of [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(2,4-dibromophenoxy)acetate?

[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(2,4-dibromophenoxy)acetate has a molecular weight of 550.20 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(2,4-dibromophenoxy)acetate is sourced from PubChem (CID 5059554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).