(E)-3-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide

C27H23BrClN3O4 — CID 126269403

About (E)-3-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide

(E)-3-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide (PubChem CID 126269403) has the molecular formula C27H23BrClN3O4 and a molecular weight of 568.86 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
• PubChem CID: 126269403
• Molecular Formula: C27H23BrClN3O4
• Molecular Weight: 568.86 g/mol
• Exact Mass: 567.06
• IUPAC Name: (E)-3-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
• SMILES: COc1cc(/C=C(\C#N)C(=O)Nc2cccc(C)c2)cc(Br)c1OCC(=O)Nc1ccc(C)c(Cl)c1
• InChI: InChI=1S/C27H23BrClN3O4/c1-16-5-4-6-20(9-16)32-27(34)19(14-30)10-18-11-22(28)26(24(12-18)35-3)36-15-25(33)31-21-8-7-17(2)23(29)13-21/h4-13H,15H2,1-3H3,(H,31,33)(H,32,34)/b19-10+
• InChIKey: IJUCJBVXZSQWTI-VXLYETTFSA-N
• XLogP: 6.29
• TPSA: 100.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.86
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
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 (E)-3-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide?

The IUPAC name of (E)-3-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide (CID 126269403) is (E)-3-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide.

What is the SMILES notation for (E)-3-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide?

The canonical SMILES for (E)-3-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide is COc1cc(/C=C(\C#N)C(=O)Nc2cccc(C)c2)cc(Br)c1OCC(=O)Nc1ccc(C)c(Cl)c1.

What is the InChIKey of (E)-3-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide?

The InChIKey is IJUCJBVXZSQWTI-VXLYETTFSA-N. The full InChI is InChI=1S/C27H23BrClN3O4/c1-16-5-4-6-20(9-16)32-27(34)19(14-30)10-18-11-22(28)26(24(12-18)35-3)36-15-25(33)31-21-8-7-17(2)23(29)13-21/h4-13H,15H2,1-3H3,(H,31,33)(H,32,34)/b19-10+.

What are the key properties of (E)-3-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide?

(E)-3-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide has a molecular weight of 568.86 g/mol, XLogP of 6.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 126269403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).