(Z)-3-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide

C28H26ClN3O4 — CID 126227097

About (Z)-3-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide

(Z)-3-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide (PubChem CID 126227097) has the molecular formula C28H26ClN3O4 and a molecular weight of 503.99 g/mol. Its IUPAC name is (Z)-3-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
• PubChem CID: 126227097
• Molecular Formula: C28H26ClN3O4
• Molecular Weight: 503.99 g/mol
• Exact Mass: 503.16
• IUPAC Name: (Z)-3-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
• SMILES: CCOc1cc(/C=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)cc(Cl)c1OCC(=O)Nc1ccccc1
• InChI: InChI=1S/C28H26ClN3O4/c1-3-35-25-16-20(14-22(17-30)28(34)31-19(2)21-10-6-4-7-11-21)15-24(29)27(25)36-18-26(33)32-23-12-8-5-9-13-23/h4-16,19H,3,18H2,1-2H3,(H,31,34)(H,32,33)/b22-14-/t19-/m0/s1
• InChIKey: HMSOQFWXVKQJQP-MAGMUUGSSA-N
• XLogP: 5.54
• TPSA: 100.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.99
LogP ≤ 5	5.54
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?

The IUPAC name of (Z)-3-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide (CID 126227097) is (Z)-3-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide.

What is the SMILES notation for (Z)-3-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?

The canonical SMILES for (Z)-3-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)cc(Cl)c1OCC(=O)Nc1ccccc1.

What is the InChIKey of (Z)-3-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?

The InChIKey is HMSOQFWXVKQJQP-MAGMUUGSSA-N. The full InChI is InChI=1S/C28H26ClN3O4/c1-3-35-25-16-20(14-22(17-30)28(34)31-19(2)21-10-6-4-7-11-21)15-24(29)27(25)36-18-26(33)32-23-12-8-5-9-13-23/h4-16,19H,3,18H2,1-2H3,(H,31,34)(H,32,33)/b22-14-/t19-/m0/s1.

What are the key properties of (Z)-3-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?

(Z)-3-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide has a molecular weight of 503.99 g/mol, XLogP of 5.54, 10 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-chloro-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 126227097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).