(E)-2-cyano-3-[3-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide

C24H17Cl2N3O4 — CID 6186093

About (E)-2-cyano-3-[3-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide

(E)-2-cyano-3-[3-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 6186093) has the molecular formula C24H17Cl2N3O4 and a molecular weight of 482.32 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[3-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide
• PubChem CID: 6186093
• Molecular Formula: C24H17Cl2N3O4
• Molecular Weight: 482.32 g/mol
• Exact Mass: 481.06
• IUPAC Name: (E)-2-cyano-3-[3-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide
• SMILES: N#C/C(=C\c1cccc(OCC(=O)Nc2ccc(Cl)c(Cl)c2)c1)C(=O)Nc1ccc(O)cc1
• InChI: InChI=1S/C24H17Cl2N3O4/c25-21-9-6-18(12-22(21)26)28-23(31)14-33-20-3-1-2-15(11-20)10-16(13-27)24(32)29-17-4-7-19(30)8-5-17/h1-12,30H,14H2,(H,28,31)(H,29,32)/b16-10+
• InChIKey: KOQJXPRVLYTWFT-MHWRWJLKSA-N
• XLogP: 5.26
• TPSA: 111.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.32
LogP ≤ 5	5.26
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-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[3-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide (CID 6186093) is (E)-2-cyano-3-[3-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-2-cyano-3-[3-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide is N#C/C(=C\c1cccc(OCC(=O)Nc2ccc(Cl)c(Cl)c2)c1)C(=O)Nc1ccc(O)cc1.

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

The InChIKey is KOQJXPRVLYTWFT-MHWRWJLKSA-N. The full InChI is InChI=1S/C24H17Cl2N3O4/c25-21-9-6-18(12-22(21)26)28-23(31)14-33-20-3-1-2-15(11-20)10-16(13-27)24(32)29-17-4-7-19(30)8-5-17/h1-12,30H,14H2,(H,28,31)(H,29,32)/b16-10+.

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

(E)-2-cyano-3-[3-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 482.32 g/mol, XLogP of 5.26, 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-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 6186093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).