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

C24H17Cl2N3O4 — CID 126269666

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

(E)-3-[5-chloro-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 126269666) has the molecular formula C24H17Cl2N3O4 and a molecular weight of 482.32 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-chloro-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
• PubChem CID: 126269666
• Molecular Formula: C24H17Cl2N3O4
• Molecular Weight: 482.32 g/mol
• Exact Mass: 481.06
• IUPAC Name: (E)-3-[5-chloro-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
• SMILES: N#C/C(=C\c1cc(Cl)ccc1OCC(=O)Nc1ccccc1Cl)C(=O)Nc1ccc(O)cc1
• InChI: InChI=1S/C24H17Cl2N3O4/c25-17-5-10-22(33-14-23(31)29-21-4-2-1-3-20(21)26)15(12-17)11-16(13-27)24(32)28-18-6-8-19(30)9-7-18/h1-12,30H,14H2,(H,28,32)(H,29,31)/b16-11+
• InChIKey: MZRQGOHPLXOKQR-LFIBNONCSA-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)-3-[5-chloro-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?

The IUPAC name of (E)-3-[5-chloro-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide (CID 126269666) is (E)-3-[5-chloro-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-3-[5-chloro-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide is N#C/C(=C\c1cc(Cl)ccc1OCC(=O)Nc1ccccc1Cl)C(=O)Nc1ccc(O)cc1.

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

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

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

(E)-3-[5-chloro-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-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)-3-[5-chloro-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 126269666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).