ethyl 2-[2,6-dibromo-4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]phenoxy]acetate

C20H14Br2Cl2N2O4 — CID 124534549

About ethyl 2-[2,6-dibromo-4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]phenoxy]acetate

ethyl 2-[2,6-dibromo-4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]phenoxy]acetate (PubChem CID 124534549) has the molecular formula C20H14Br2Cl2N2O4 and a molecular weight of 577.06 g/mol. Its IUPAC name is ethyl 2-[2,6-dibromo-4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2,6-dibromo-4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]phenoxy]acetate
• PubChem CID: 124534549
• Molecular Formula: C20H14Br2Cl2N2O4
• Molecular Weight: 577.06 g/mol
• Exact Mass: 573.87
• IUPAC Name: ethyl 2-[2,6-dibromo-4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1c(Br)cc(/C=C(/C#N)C(=O)Nc2cccc(Cl)c2Cl)cc1Br
• InChI: InChI=1S/C20H14Br2Cl2N2O4/c1-2-29-17(27)10-30-19-13(21)7-11(8-14(19)22)6-12(9-25)20(28)26-16-5-3-4-15(23)18(16)24/h3-8H,2,10H2,1H3,(H,26,28)/b12-6-
• InChIKey: CDDOORQNNVRSQS-SDQBBNPISA-N
• XLogP: 6.01
• TPSA: 88.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.06
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
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 ethyl 2-[2,6-dibromo-4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2,6-dibromo-4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]phenoxy]acetate (CID 124534549) is ethyl 2-[2,6-dibromo-4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[2,6-dibromo-4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[2,6-dibromo-4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]phenoxy]acetate is CCOC(=O)COc1c(Br)cc(/C=C(/C#N)C(=O)Nc2cccc(Cl)c2Cl)cc1Br.

What is the InChIKey of ethyl 2-[2,6-dibromo-4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]phenoxy]acetate?

The InChIKey is CDDOORQNNVRSQS-SDQBBNPISA-N. The full InChI is InChI=1S/C20H14Br2Cl2N2O4/c1-2-29-17(27)10-30-19-13(21)7-11(8-14(19)22)6-12(9-25)20(28)26-16-5-3-4-15(23)18(16)24/h3-8H,2,10H2,1H3,(H,26,28)/b12-6-.

What are the key properties of ethyl 2-[2,6-dibromo-4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]phenoxy]acetate?

ethyl 2-[2,6-dibromo-4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]phenoxy]acetate has a molecular weight of 577.06 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2,6-dibromo-4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]phenoxy]acetate is sourced from PubChem (CID 124534549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).