(Z)-3-[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide

C26H23BrN2O2 — CID 126248272

About (Z)-3-[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide

(Z)-3-[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide (PubChem CID 126248272) has the molecular formula C26H23BrN2O2 and a molecular weight of 475.39 g/mol. Its IUPAC name is (Z)-3-[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
• PubChem CID: 126248272
• Molecular Formula: C26H23BrN2O2
• Molecular Weight: 475.39 g/mol
• Exact Mass: 474.09
• IUPAC Name: (Z)-3-[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
• SMILES: Cc1cccc(COc2ccc(/C=C(/C#N)C(=O)N[C@@H](C)c3ccccc3)cc2Br)c1
• InChI: InChI=1S/C26H23BrN2O2/c1-18-7-6-8-21(13-18)17-31-25-12-11-20(15-24(25)27)14-23(16-28)26(30)29-19(2)22-9-4-3-5-10-22/h3-15,19H,17H2,1-2H3,(H,29,30)/b23-14-/t19-/m0/s1
• InChIKey: LRMKEWDVKFTOFD-CSMVZQPBSA-N
• XLogP: 6.12
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.39
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?

The IUPAC name of (Z)-3-[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide (CID 126248272) is (Z)-3-[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide.

What is the SMILES notation for (Z)-3-[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?

The canonical SMILES for (Z)-3-[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide is Cc1cccc(COc2ccc(/C=C(/C#N)C(=O)N[C@@H](C)c3ccccc3)cc2Br)c1.

What is the InChIKey of (Z)-3-[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?

The InChIKey is LRMKEWDVKFTOFD-CSMVZQPBSA-N. The full InChI is InChI=1S/C26H23BrN2O2/c1-18-7-6-8-21(13-18)17-31-25-12-11-20(15-24(25)27)14-23(16-28)26(30)29-19(2)22-9-4-3-5-10-22/h3-15,19H,17H2,1-2H3,(H,29,30)/b23-14-/t19-/m0/s1.

What are the key properties of (Z)-3-[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide?

(Z)-3-[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide has a molecular weight of 475.39 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 126248272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).