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

C25H18Br2ClN3O4 — CID 126260606

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

(E)-2-cyano-3-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 126260606) has the molecular formula C25H18Br2ClN3O4 and a molecular weight of 619.70 g/mol. Its IUPAC name is (E)-2-cyano-3-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide
• PubChem CID: 126260606
• Molecular Formula: C25H18Br2ClN3O4
• Molecular Weight: 619.70 g/mol
• Exact Mass: 616.94
• IUPAC Name: (E)-2-cyano-3-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide
• SMILES: Cc1ccc(NC(=O)COc2c(Br)cc(/C=C(\C#N)C(=O)Nc3ccc(O)cc3)cc2Br)cc1Cl
• InChI: InChI=1S/C25H18Br2ClN3O4/c1-14-2-3-18(11-22(14)28)30-23(33)13-35-24-20(26)9-15(10-21(24)27)8-16(12-29)25(34)31-17-4-6-19(32)7-5-17/h2-11,32H,13H2,1H3,(H,30,33)(H,31,34)/b16-8+
• InChIKey: DGSCQALYGABXGW-LZYBPNLTSA-N
• XLogP: 6.44
• TPSA: 111.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.70
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide (CID 126260606) is (E)-2-cyano-3-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-2-cyano-3-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide is Cc1ccc(NC(=O)COc2c(Br)cc(/C=C(\C#N)C(=O)Nc3ccc(O)cc3)cc2Br)cc1Cl.

What is the InChIKey of (E)-2-cyano-3-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide?

The InChIKey is DGSCQALYGABXGW-LZYBPNLTSA-N. The full InChI is InChI=1S/C25H18Br2ClN3O4/c1-14-2-3-18(11-22(14)28)30-23(33)13-35-24-20(26)9-15(10-21(24)27)8-16(12-29)25(34)31-17-4-6-19(32)7-5-17/h2-11,32H,13H2,1H3,(H,30,33)(H,31,34)/b16-8+.

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

(E)-2-cyano-3-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 619.70 g/mol, XLogP of 6.44, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[3,5-dibromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 126260606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).