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

C26H22ClN3O4 — CID 126256079

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

(E)-3-[5-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 126256079) has the molecular formula C26H22ClN3O4 and a molecular weight of 475.93 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
• PubChem CID: 126256079
• Molecular Formula: C26H22ClN3O4
• Molecular Weight: 475.93 g/mol
• Exact Mass: 475.13
• IUPAC Name: (E)-3-[5-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
• SMILES: Cc1ccc(NC(=O)COc2ccc(Cl)cc2/C=C(\C#N)C(=O)Nc2ccc(O)cc2)cc1C
• InChI: InChI=1S/C26H22ClN3O4/c1-16-3-5-22(11-17(16)2)29-25(32)15-34-24-10-4-20(27)13-18(24)12-19(14-28)26(33)30-21-6-8-23(31)9-7-21/h3-13,31H,15H2,1-2H3,(H,29,32)(H,30,33)/b19-12+
• InChIKey: JMYOWBRWIHKOMX-XDHOZWIPSA-N
• XLogP: 5.23
• TPSA: 111.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.93
LogP ≤ 5	5.23
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-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?

The IUPAC name of (E)-3-[5-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide (CID 126256079) is (E)-3-[5-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-3-[5-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide is Cc1ccc(NC(=O)COc2ccc(Cl)cc2/C=C(\C#N)C(=O)Nc2ccc(O)cc2)cc1C.

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

The InChIKey is JMYOWBRWIHKOMX-XDHOZWIPSA-N. The full InChI is InChI=1S/C26H22ClN3O4/c1-16-3-5-22(11-17(16)2)29-25(32)15-34-24-10-4-20(27)13-18(24)12-19(14-28)26(33)30-21-6-8-23(31)9-7-21/h3-13,31H,15H2,1-2H3,(H,29,32)(H,30,33)/b19-12+.

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

(E)-3-[5-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 475.93 g/mol, XLogP of 5.23, 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-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 126256079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).