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

C29H24N2O2 — CID 126248155

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

(Z)-2-cyano-3-[2-(naphthalen-1-ylmethoxy)phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide (PubChem CID 126248155) has the molecular formula C29H24N2O2 and a molecular weight of 432.52 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2-(naphthalen-1-ylmethoxy)phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[2-(naphthalen-1-ylmethoxy)phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
• PubChem CID: 126248155
• Molecular Formula: C29H24N2O2
• Molecular Weight: 432.52 g/mol
• Exact Mass: 432.18
• IUPAC Name: (Z)-2-cyano-3-[2-(naphthalen-1-ylmethoxy)phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide
• SMILES: C[C@H](NC(=O)/C(C#N)=C\c1ccccc1OCc1cccc2ccccc12)c1ccccc1
• InChI: InChI=1S/C29H24N2O2/c1-21(22-10-3-2-4-11-22)31-29(32)26(19-30)18-24-13-6-8-17-28(24)33-20-25-15-9-14-23-12-5-7-16-27(23)25/h2-18,21H,20H2,1H3,(H,31,32)/b26-18-/t21-/m0/s1
• InChIKey: PLRAHTNTFBQSJF-HUBZVCNYSA-N
• XLogP: 6.20
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.52
LogP ≤ 5	6.20
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-(naphthalen-1-ylmethoxy)phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[2-(naphthalen-1-ylmethoxy)phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide (CID 126248155) is (Z)-2-cyano-3-[2-(naphthalen-1-ylmethoxy)phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-3-[2-(naphthalen-1-ylmethoxy)phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide is C[C@H](NC(=O)/C(C#N)=C\c1ccccc1OCc1cccc2ccccc12)c1ccccc1.

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

The InChIKey is PLRAHTNTFBQSJF-HUBZVCNYSA-N. The full InChI is InChI=1S/C29H24N2O2/c1-21(22-10-3-2-4-11-22)31-29(32)26(19-30)18-24-13-6-8-17-28(24)33-20-25-15-9-14-23-12-5-7-16-27(23)25/h2-18,21H,20H2,1H3,(H,31,32)/b26-18-/t21-/m0/s1.

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

(Z)-2-cyano-3-[2-(naphthalen-1-ylmethoxy)phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide has a molecular weight of 432.52 g/mol, XLogP of 6.20, 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-(naphthalen-1-ylmethoxy)phenyl]-N-[(1S)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 126248155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).