(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide

C₂₀H₁₉ClN₂O₃ — CID 2106815

About (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide (PubChem CID 2106815) has the molecular formula C₂₀H₁₉ClN₂O₃ and a molecular weight of 370.84 g/mol. Its IUPAC name is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
• PubChem CID: 2106815
• Molecular Formula: C₂₀H₁₉ClN₂O₃
• Molecular Weight: 370.84 g/mol
• Exact Mass: 370.11
• IUPAC Name: (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
• SMILES: COc1cc(/C=C(\C#N)C(=O)Nc2ccc(C)c(C)c2)cc(Cl)c1OC
• InChI: InChI=1S/C20H19ClN2O3/c1-12-5-6-16(7-13(12)2)23-20(24)15(11-22)8-14-9-17(21)19(26-4)18(10-14)25-3/h5-10H,1-4H3,(H,23,24)/b15-8+
• InChIKey: JCOSURYKALGPSE-OVCLIPMQSA-N
• XLogP: 4.52
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.84
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
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-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide?

The IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide (CID 2106815) is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide.

What is the SMILES notation for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide?

The canonical SMILES for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide is COc1cc(/C=C(\C#N)C(=O)Nc2ccc(C)c(C)c2)cc(Cl)c1OC.

What is the InChIKey of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide?

The InChIKey is JCOSURYKALGPSE-OVCLIPMQSA-N. The full InChI is InChI=1S/C20H19ClN2O3/c1-12-5-6-16(7-13(12)2)23-20(24)15(11-22)8-14-9-17(21)19(26-4)18(10-14)25-3/h5-10H,1-4H3,(H,23,24)/b15-8+.

What are the key properties of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide?

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide has a molecular weight of 370.84 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 2106815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2106815 — identifiers, structure, computed properties (public domain)

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