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

C27H24ClN3O3 — CID 126261027

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

(E)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide (PubChem CID 126261027) has the molecular formula C27H24ClN3O3 and a molecular weight of 473.96 g/mol. Its IUPAC name is (E)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
• PubChem CID: 126261027
• Molecular Formula: C27H24ClN3O3
• Molecular Weight: 473.96 g/mol
• Exact Mass: 473.15
• IUPAC Name: (E)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
• SMILES: Cc1ccc(NC(=O)/C(C#N)=C/c2cccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c2)c(C)c1
• InChI: InChI=1S/C27H24ClN3O3/c1-17-7-10-25(19(3)11-17)31-27(33)21(15-29)12-20-5-4-6-23(13-20)34-16-26(32)30-22-9-8-18(2)24(28)14-22/h4-14H,16H2,1-3H3,(H,30,32)(H,31,33)/b21-12+
• InChIKey: JBJGCMFGYWQBJM-CIAFOILYSA-N
• XLogP: 5.83
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.96
LogP ≤ 5	5.83
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 (E)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?

The IUPAC name of (E)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide (CID 126261027) is (E)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C/c2cccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c2)c(C)c1.

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

The InChIKey is JBJGCMFGYWQBJM-CIAFOILYSA-N. The full InChI is InChI=1S/C27H24ClN3O3/c1-17-7-10-25(19(3)11-17)31-27(33)21(15-29)12-20-5-4-6-23(13-20)34-16-26(32)30-22-9-8-18(2)24(28)14-22/h4-14H,16H2,1-3H3,(H,30,32)(H,31,33)/b21-12+.

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

(E)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide has a molecular weight of 473.96 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 126261027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).