(Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide

C24H27BrN2O3 — CID 126243195

About (Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide

(Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide (PubChem CID 126243195) has the molecular formula C24H27BrN2O3 and a molecular weight of 471.40 g/mol. Its IUPAC name is (Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
• PubChem CID: 126243195
• Molecular Formula: C24H27BrN2O3
• Molecular Weight: 471.40 g/mol
• Exact Mass: 470.12
• IUPAC Name: (Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxy-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(Br)c1O[C@@H](C)CC
• InChI: InChI=1S/C24H27BrN2O3/c1-5-16(3)30-23-21(25)13-18(14-22(23)29-6-2)12-20(15-26)24(28)27-17(4)19-10-8-7-9-11-19/h7-14,16-17H,5-6H2,1-4H3,(H,27,28)/b20-12-/t16-,17-/m0/s1
• InChIKey: ULCPBMSSTHRXEU-SYHQVDNTSA-N
• XLogP: 5.81
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.40
LogP ≤ 5	5.81
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 (Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?

The IUPAC name of (Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide (CID 126243195) is (Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide.

What is the SMILES notation for (Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?

The canonical SMILES for (Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxy-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(Br)c1O[C@@H](C)CC.

What is the InChIKey of (Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?

The InChIKey is ULCPBMSSTHRXEU-SYHQVDNTSA-N. The full InChI is InChI=1S/C24H27BrN2O3/c1-5-16(3)30-23-21(25)13-18(14-22(23)29-6-2)12-20(15-26)24(28)27-17(4)19-10-8-7-9-11-19/h7-14,16-17H,5-6H2,1-4H3,(H,27,28)/b20-12-/t16-,17-/m0/s1.

What are the key properties of (Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?

(Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide has a molecular weight of 471.40 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 126243195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).