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

C26H22ClN3O3 — CID 3773092

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

N-(5-chloro-2-methylphenyl)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide (PubChem CID 3773092) has the molecular formula C26H22ClN3O3 and a molecular weight of 459.93 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methylphenyl)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
• PubChem CID: 3773092
• Molecular Formula: C26H22ClN3O3
• Molecular Weight: 459.93 g/mol
• Exact Mass: 459.13
• IUPAC Name: N-(5-chloro-2-methylphenyl)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
• SMILES: Cc1ccc(NC(=O)COc2ccc(C=C(C#N)C(=O)Nc3cc(Cl)ccc3C)cc2)cc1
• InChI: InChI=1S/C26H22ClN3O3/c1-17-3-9-22(10-4-17)29-25(31)16-33-23-11-6-19(7-12-23)13-20(15-28)26(32)30-24-14-21(27)8-5-18(24)2/h3-14H,16H2,1-2H3,(H,29,31)(H,30,32)
• InChIKey: FNMSOUKEANRWCF-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.93
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 N-(5-chloro-2-methylphenyl)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?

The IUPAC name of N-(5-chloro-2-methylphenyl)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide (CID 3773092) is N-(5-chloro-2-methylphenyl)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide.

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

The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide is Cc1ccc(NC(=O)COc2ccc(C=C(C#N)C(=O)Nc3cc(Cl)ccc3C)cc2)cc1.

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

The InChIKey is FNMSOUKEANRWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O3/c1-17-3-9-22(10-4-17)29-25(31)16-33-23-11-6-19(7-12-23)13-20(15-28)26(32)30-24-14-21(27)8-5-18(24)2/h3-14H,16H2,1-2H3,(H,29,31)(H,30,32).

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

N-(5-chloro-2-methylphenyl)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide has a molecular weight of 459.93 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methylphenyl)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 3773092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).