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

C29H23N3O4 — CID 126236019

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

(Z)-2-cyano-3-[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide (PubChem CID 126236019) has the molecular formula C29H23N3O4 and a molecular weight of 477.52 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide
• PubChem CID: 126236019
• Molecular Formula: C29H23N3O4
• Molecular Weight: 477.52 g/mol
• Exact Mass: 477.17
• IUPAC Name: (Z)-2-cyano-3-[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide
• SMILES: C[C@H](NC(=O)/C(C#N)=C\c1c(OCc2ccc([N+](=O)[O-])cc2)ccc2ccccc12)c1ccccc1
• InChI: InChI=1S/C29H23N3O4/c1-20(22-7-3-2-4-8-22)31-29(33)24(18-30)17-27-26-10-6-5-9-23(26)13-16-28(27)36-19-21-11-14-25(15-12-21)32(34)35/h2-17,20H,19H2,1H3,(H,31,33)/b24-17-/t20-/m0/s1
• InChIKey: ABSWYCNPKKMEOE-HLILLCKBSA-N
• XLogP: 6.11
• TPSA: 105.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.52
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (Z)-2-cyano-3-[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide (CID 126236019) is (Z)-2-cyano-3-[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide.

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

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

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

The InChIKey is ABSWYCNPKKMEOE-HLILLCKBSA-N. The full InChI is InChI=1S/C29H23N3O4/c1-20(22-7-3-2-4-8-22)31-29(33)24(18-30)17-27-26-10-6-5-9-23(26)13-16-28(27)36-19-21-11-14-25(15-12-21)32(34)35/h2-17,20H,19H2,1H3,(H,31,33)/b24-17-/t20-/m0/s1.

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

(Z)-2-cyano-3-[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide has a molecular weight of 477.52 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 126236019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).