(Z)-3-[4-(2-anilino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide

C24H24IN3O4 — CID 126199930

About (Z)-3-[4-(2-anilino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide

(Z)-3-[4-(2-anilino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide (PubChem CID 126199930) has the molecular formula C24H24IN3O4 and a molecular weight of 545.38 g/mol. Its IUPAC name is (Z)-3-[4-(2-anilino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[4-(2-anilino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
• PubChem CID: 126199930
• Molecular Formula: C24H24IN3O4
• Molecular Weight: 545.38 g/mol
• Exact Mass: 545.08
• IUPAC Name: (Z)-3-[4-(2-anilino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
• SMILES: COc1cc(/C=C(/C#N)C(=O)NC2CCCC2)cc(I)c1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C24H24IN3O4/c1-31-21-13-16(11-17(14-26)24(30)28-19-9-5-6-10-19)12-20(25)23(21)32-15-22(29)27-18-7-3-2-4-8-18/h2-4,7-8,11-13,19H,5-6,9-10,15H2,1H3,(H,27,29)(H,28,30)/b17-11-
• InChIKey: LKDJIKWWZOGVSK-BOPFTXTBSA-N
• XLogP: 4.28
• TPSA: 100.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.38
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 (Z)-3-[4-(2-anilino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide?

The IUPAC name of (Z)-3-[4-(2-anilino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide (CID 126199930) is (Z)-3-[4-(2-anilino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide.

What is the SMILES notation for (Z)-3-[4-(2-anilino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide?

The canonical SMILES for (Z)-3-[4-(2-anilino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide is COc1cc(/C=C(/C#N)C(=O)NC2CCCC2)cc(I)c1OCC(=O)Nc1ccccc1.

What is the InChIKey of (Z)-3-[4-(2-anilino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide?

The InChIKey is LKDJIKWWZOGVSK-BOPFTXTBSA-N. The full InChI is InChI=1S/C24H24IN3O4/c1-31-21-13-16(11-17(14-26)24(30)28-19-9-5-6-10-19)12-20(25)23(21)32-15-22(29)27-18-7-3-2-4-8-18/h2-4,7-8,11-13,19H,5-6,9-10,15H2,1H3,(H,27,29)(H,28,30)/b17-11-.

What are the key properties of (Z)-3-[4-(2-anilino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide?

(Z)-3-[4-(2-anilino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide has a molecular weight of 545.38 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-(2-anilino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide is sourced from PubChem (CID 126199930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).