2-cyano-N-(2,4-dichloro-5-methoxyphenyl)-3-[3-iodo-4-(2-methoxyethoxy)anilino]prop-2-enamide

C20H18Cl2IN3O4 — CID 69312318

About 2-cyano-N-(2,4-dichloro-5-methoxyphenyl)-3-[3-iodo-4-(2-methoxyethoxy)anilino]prop-2-enamide

2-cyano-N-(2,4-dichloro-5-methoxyphenyl)-3-[3-iodo-4-(2-methoxyethoxy)anilino]prop-2-enamide (PubChem CID 69312318) has the molecular formula C20H18Cl2IN3O4 and a molecular weight of 562.19 g/mol. Its IUPAC name is 2-cyano-N-(2,4-dichloro-5-methoxyphenyl)-3-[3-iodo-4-(2-methoxyethoxy)anilino]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-N-(2,4-dichloro-5-methoxyphenyl)-3-[3-iodo-4-(2-methoxyethoxy)anilino]prop-2-enamide
• PubChem CID: 69312318
• Molecular Formula: C20H18Cl2IN3O4
• Molecular Weight: 562.19 g/mol
• Exact Mass: 560.97
• IUPAC Name: 2-cyano-N-(2,4-dichloro-5-methoxyphenyl)-3-[3-iodo-4-(2-methoxyethoxy)anilino]prop-2-enamide
• SMILES: COCCOc1ccc(NC=C(C#N)C(=O)Nc2cc(OC)c(Cl)cc2Cl)cc1I
• InChI: InChI=1S/C20H18Cl2IN3O4/c1-28-5-6-30-18-4-3-13(7-16(18)23)25-11-12(10-24)20(27)26-17-9-19(29-2)15(22)8-14(17)21/h3-4,7-9,11,25H,5-6H2,1-2H3,(H,26,27)
• InChIKey: CVFMTTCWJQZTSI-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 92.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.19
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2,4-dichloro-5-methoxyphenyl)-3-[3-iodo-4-(2-methoxyethoxy)anilino]prop-2-enamide?

The IUPAC name of 2-cyano-N-(2,4-dichloro-5-methoxyphenyl)-3-[3-iodo-4-(2-methoxyethoxy)anilino]prop-2-enamide (CID 69312318) is 2-cyano-N-(2,4-dichloro-5-methoxyphenyl)-3-[3-iodo-4-(2-methoxyethoxy)anilino]prop-2-enamide.

What is the SMILES notation for 2-cyano-N-(2,4-dichloro-5-methoxyphenyl)-3-[3-iodo-4-(2-methoxyethoxy)anilino]prop-2-enamide?

The canonical SMILES for 2-cyano-N-(2,4-dichloro-5-methoxyphenyl)-3-[3-iodo-4-(2-methoxyethoxy)anilino]prop-2-enamide is COCCOc1ccc(NC=C(C#N)C(=O)Nc2cc(OC)c(Cl)cc2Cl)cc1I.

What is the InChIKey of 2-cyano-N-(2,4-dichloro-5-methoxyphenyl)-3-[3-iodo-4-(2-methoxyethoxy)anilino]prop-2-enamide?

The InChIKey is CVFMTTCWJQZTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2IN3O4/c1-28-5-6-30-18-4-3-13(7-16(18)23)25-11-12(10-24)20(27)26-17-9-19(29-2)15(22)8-14(17)21/h3-4,7-9,11,25H,5-6H2,1-2H3,(H,26,27).

What are the key properties of 2-cyano-N-(2,4-dichloro-5-methoxyphenyl)-3-[3-iodo-4-(2-methoxyethoxy)anilino]prop-2-enamide?

2-cyano-N-(2,4-dichloro-5-methoxyphenyl)-3-[3-iodo-4-(2-methoxyethoxy)anilino]prop-2-enamide has a molecular weight of 562.19 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-(2,4-dichloro-5-methoxyphenyl)-3-[3-iodo-4-(2-methoxyethoxy)anilino]prop-2-enamide is sourced from PubChem (CID 69312318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).