(E)-N-[[3-methoxy-4-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]phenyl]methyl]-8-methylnon-6-enamide

C27H33N5O5 — CID 155807368

About (E)-N-[[3-methoxy-4-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]phenyl]methyl]-8-methylnon-6-enamide

(E)-N-[[3-methoxy-4-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]phenyl]methyl]-8-methylnon-6-enamide (PubChem CID 155807368) has the molecular formula C27H33N5O5 and a molecular weight of 507.59 g/mol. Its IUPAC name is (E)-N-[[3-methoxy-4-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]phenyl]methyl]-8-methylnon-6-enamide.

Molecular Properties

• Compound Name: (E)-N-[[3-methoxy-4-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]phenyl]methyl]-8-methylnon-6-enamide
• PubChem CID: 155807368
• Molecular Formula: C27H33N5O5
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.25
• IUPAC Name: (E)-N-[[3-methoxy-4-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]phenyl]methyl]-8-methylnon-6-enamide
• SMILES: COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OCc1cn(-c2cccc([N+](=O)[O-])c2)nn1
• InChI: InChI=1S/C27H33N5O5/c1-20(2)9-6-4-5-7-12-27(33)28-17-21-13-14-25(26(15-21)36-3)37-19-22-18-31(30-29-22)23-10-8-11-24(16-23)32(34)35/h6,8-11,13-16,18,20H,4-5,7,12,17,19H2,1-3H3,(H,28,33)/b9-6+
• InChIKey: OWZUIJUUCLOFNX-RMKNXTFCSA-N
• XLogP: 5.15
• TPSA: 121.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (E)-N-[[3-methoxy-4-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]phenyl]methyl]-8-methylnon-6-enamide?

The IUPAC name of (E)-N-[[3-methoxy-4-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]phenyl]methyl]-8-methylnon-6-enamide (CID 155807368) is (E)-N-[[3-methoxy-4-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]phenyl]methyl]-8-methylnon-6-enamide.

What is the SMILES notation for (E)-N-[[3-methoxy-4-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]phenyl]methyl]-8-methylnon-6-enamide?

The canonical SMILES for (E)-N-[[3-methoxy-4-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]phenyl]methyl]-8-methylnon-6-enamide is COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1OCc1cn(-c2cccc([N+](=O)[O-])c2)nn1.

What is the InChIKey of (E)-N-[[3-methoxy-4-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]phenyl]methyl]-8-methylnon-6-enamide?

The InChIKey is OWZUIJUUCLOFNX-RMKNXTFCSA-N. The full InChI is InChI=1S/C27H33N5O5/c1-20(2)9-6-4-5-7-12-27(33)28-17-21-13-14-25(26(15-21)36-3)37-19-22-18-31(30-29-22)23-10-8-11-24(16-23)32(34)35/h6,8-11,13-16,18,20H,4-5,7,12,17,19H2,1-3H3,(H,28,33)/b9-6+.

What are the key properties of (E)-N-[[3-methoxy-4-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]phenyl]methyl]-8-methylnon-6-enamide?

(E)-N-[[3-methoxy-4-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]phenyl]methyl]-8-methylnon-6-enamide has a molecular weight of 507.59 g/mol, XLogP of 5.15, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[[3-methoxy-4-[[1-(3-nitrophenyl)triazol-4-yl]methoxy]phenyl]methyl]-8-methylnon-6-enamide is sourced from PubChem (CID 155807368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).