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

C25H21N3O4 — CID 126048686

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

(E)-2-cyano-N-(4-hydroxyphenyl)-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide (PubChem CID 126048686) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is (E)-2-cyano-N-(4-hydroxyphenyl)-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-N-(4-hydroxyphenyl)-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
• PubChem CID: 126048686
• Molecular Formula: C25H21N3O4
• Molecular Weight: 427.46 g/mol
• Exact Mass: 427.15
• IUPAC Name: (E)-2-cyano-N-(4-hydroxyphenyl)-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
• SMILES: Cc1cccc(NC(=O)COc2ccccc2/C=C(\C#N)C(=O)Nc2ccc(O)cc2)c1
• InChI: InChI=1S/C25H21N3O4/c1-17-5-4-7-21(13-17)27-24(30)16-32-23-8-3-2-6-18(23)14-19(15-26)25(31)28-20-9-11-22(29)12-10-20/h2-14,29H,16H2,1H3,(H,27,30)(H,28,31)/b19-14+
• InChIKey: LYDUFIQGEXYMJP-XMHGGMMESA-N
• XLogP: 4.26
• TPSA: 111.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.46
LogP ≤ 5	4.26
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-N-(4-hydroxyphenyl)-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-N-(4-hydroxyphenyl)-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide (CID 126048686) is (E)-2-cyano-N-(4-hydroxyphenyl)-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-2-cyano-N-(4-hydroxyphenyl)-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide is Cc1cccc(NC(=O)COc2ccccc2/C=C(\C#N)C(=O)Nc2ccc(O)cc2)c1.

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

The InChIKey is LYDUFIQGEXYMJP-XMHGGMMESA-N. The full InChI is InChI=1S/C25H21N3O4/c1-17-5-4-7-21(13-17)27-24(30)16-32-23-8-3-2-6-18(23)14-19(15-26)25(31)28-20-9-11-22(29)12-10-20/h2-14,29H,16H2,1H3,(H,27,30)(H,28,31)/b19-14+.

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

(E)-2-cyano-N-(4-hydroxyphenyl)-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide has a molecular weight of 427.46 g/mol, XLogP of 4.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-N-(4-hydroxyphenyl)-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 126048686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).