(Z)-2-cyano-3-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide

C29H23FN2O2 — CID 126248551

About (Z)-2-cyano-3-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide

(Z)-2-cyano-3-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide (PubChem CID 126248551) has the molecular formula C29H23FN2O2 and a molecular weight of 450.51 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide
• PubChem CID: 126248551
• Molecular Formula: C29H23FN2O2
• Molecular Weight: 450.51 g/mol
• Exact Mass: 450.17
• IUPAC Name: (Z)-2-cyano-3-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide
• SMILES: C[C@H](NC(=O)/C(C#N)=C\c1c(OCc2ccc(F)cc2)ccc2ccccc12)c1ccccc1
• InChI: InChI=1S/C29H23FN2O2/c1-20(22-7-3-2-4-8-22)32-29(33)24(18-31)17-27-26-10-6-5-9-23(26)13-16-28(27)34-19-21-11-14-25(30)15-12-21/h2-17,20H,19H2,1H3,(H,32,33)/b24-17-/t20-/m0/s1
• InChIKey: RJCIOEXPSUZSCN-HLILLCKBSA-N
• XLogP: 6.34
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.51
LogP ≤ 5	6.34
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-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide (CID 126248551) is (Z)-2-cyano-3-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-3-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide is C[C@H](NC(=O)/C(C#N)=C\c1c(OCc2ccc(F)cc2)ccc2ccccc12)c1ccccc1.

What is the InChIKey of (Z)-2-cyano-3-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide?

The InChIKey is RJCIOEXPSUZSCN-HLILLCKBSA-N. The full InChI is InChI=1S/C29H23FN2O2/c1-20(22-7-3-2-4-8-22)32-29(33)24(18-31)17-27-26-10-6-5-9-23(26)13-16-28(27)34-19-21-11-14-25(30)15-12-21/h2-17,20H,19H2,1H3,(H,32,33)/b24-17-/t20-/m0/s1.

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

(Z)-2-cyano-3-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide has a molecular weight of 450.51 g/mol, XLogP of 6.34, 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-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 126248551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).