(E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide

C24H17Br2ClN2O2 — CID 126066084

About (E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide

(E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide (PubChem CID 126066084) has the molecular formula C24H17Br2ClN2O2 and a molecular weight of 560.67 g/mol. Its IUPAC name is (E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
• PubChem CID: 126066084
• Molecular Formula: C24H17Br2ClN2O2
• Molecular Weight: 560.67 g/mol
• Exact Mass: 557.93
• IUPAC Name: (E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
• SMILES: Cc1ccc(COc2c(Br)cc(Br)cc2/C=C(\C#N)C(=O)Nc2ccccc2Cl)cc1
• InChI: InChI=1S/C24H17Br2ClN2O2/c1-15-6-8-16(9-7-15)14-31-23-17(11-19(25)12-20(23)26)10-18(13-28)24(30)29-22-5-3-2-4-21(22)27/h2-12H,14H2,1H3,(H,29,30)/b18-10+
• InChIKey: XCCWSOSSXZXNHL-VCHYOVAHSA-N
• XLogP: 7.30
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.67
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 (E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide (CID 126066084) is (E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide is Cc1ccc(COc2c(Br)cc(Br)cc2/C=C(\C#N)C(=O)Nc2ccccc2Cl)cc1.

What is the InChIKey of (E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide?

The InChIKey is XCCWSOSSXZXNHL-VCHYOVAHSA-N. The full InChI is InChI=1S/C24H17Br2ClN2O2/c1-15-6-8-16(9-7-15)14-31-23-17(11-19(25)12-20(23)26)10-18(13-28)24(30)29-22-5-3-2-4-21(22)27/h2-12H,14H2,1H3,(H,29,30)/b18-10+.

What are the key properties of (E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide?

(E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide has a molecular weight of 560.67 g/mol, XLogP of 7.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 126066084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).