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

C25H18Br2ClN3O3 — CID 126258358

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

(E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide (PubChem CID 126258358) has the molecular formula C25H18Br2ClN3O3 and a molecular weight of 603.70 g/mol. Its IUPAC name is (E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
• PubChem CID: 126258358
• Molecular Formula: C25H18Br2ClN3O3
• Molecular Weight: 603.70 g/mol
• Exact Mass: 600.94
• IUPAC Name: (E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
• SMILES: Cc1ccc(NC(=O)COc2c(Br)cc(Br)cc2/C=C(\C#N)C(=O)Nc2ccccc2Cl)cc1
• InChI: InChI=1S/C25H18Br2ClN3O3/c1-15-6-8-19(9-7-15)30-23(32)14-34-24-16(11-18(26)12-20(24)27)10-17(13-29)25(33)31-22-5-3-2-4-21(22)28/h2-12H,14H2,1H3,(H,30,32)(H,31,33)/b17-10+
• InChIKey: CIGIHTLCXLGTHW-LICLKQGHSA-N
• XLogP: 6.74
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.70
LogP ≤ 5	6.74
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 (E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?

The IUPAC name of (E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide (CID 126258358) is (E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide is Cc1ccc(NC(=O)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-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?

The InChIKey is CIGIHTLCXLGTHW-LICLKQGHSA-N. The full InChI is InChI=1S/C25H18Br2ClN3O3/c1-15-6-8-19(9-7-15)30-23(32)14-34-24-16(11-18(26)12-20(24)27)10-17(13-29)25(33)31-22-5-3-2-4-21(22)28/h2-12H,14H2,1H3,(H,30,32)(H,31,33)/b17-10+.

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

(E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide has a molecular weight of 603.70 g/mol, XLogP of 6.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 126258358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).