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

C25H21FN2O2 — CID 126239185

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

(Z)-2-cyano-3-[2-[(2-fluorophenyl)methoxy]phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide (PubChem CID 126239185) has the molecular formula C25H21FN2O2 and a molecular weight of 400.45 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2-[(2-fluorophenyl)methoxy]phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[2-[(2-fluorophenyl)methoxy]phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
• PubChem CID: 126239185
• Molecular Formula: C25H21FN2O2
• Molecular Weight: 400.45 g/mol
• Exact Mass: 400.16
• IUPAC Name: (Z)-2-cyano-3-[2-[(2-fluorophenyl)methoxy]phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
• SMILES: C[C@H](NC(=O)/C(C#N)=C\c1ccccc1OCc1ccccc1F)c1ccccc1
• InChI: InChI=1S/C25H21FN2O2/c1-18(19-9-3-2-4-10-19)28-25(29)22(16-27)15-20-11-6-8-14-24(20)30-17-21-12-5-7-13-23(21)26/h2-15,18H,17H2,1H3,(H,28,29)/b22-15-/t18-/m0/s1
• InChIKey: CSILEYRWVRXACP-CEZZIEKDSA-N
• XLogP: 5.19
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.45
LogP ≤ 5	5.19
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)-2-cyano-3-[2-[(2-fluorophenyl)methoxy]phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[2-[(2-fluorophenyl)methoxy]phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide (CID 126239185) is (Z)-2-cyano-3-[2-[(2-fluorophenyl)methoxy]phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-3-[2-[(2-fluorophenyl)methoxy]phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide is C[C@H](NC(=O)/C(C#N)=C\c1ccccc1OCc1ccccc1F)c1ccccc1.

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

The InChIKey is CSILEYRWVRXACP-CEZZIEKDSA-N. The full InChI is InChI=1S/C25H21FN2O2/c1-18(19-9-3-2-4-10-19)28-25(29)22(16-27)15-20-11-6-8-14-24(20)30-17-21-12-5-7-13-23(21)26/h2-15,18H,17H2,1H3,(H,28,29)/b22-15-/t18-/m0/s1.

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

(Z)-2-cyano-3-[2-[(2-fluorophenyl)methoxy]phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide has a molecular weight of 400.45 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[2-[(2-fluorophenyl)methoxy]phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 126239185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).