3-chloro-4-[(E)-oct-1-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide

C24H26ClN5O4 — CID 70460243

About 3-chloro-4-[(E)-oct-1-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide

3-chloro-4-[(E)-oct-1-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide (PubChem CID 70460243) has the molecular formula C24H26ClN5O4 and a molecular weight of 483.96 g/mol. Its IUPAC name is 3-chloro-4-[(E)-oct-1-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-4-[(E)-oct-1-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide
• PubChem CID: 70460243
• Molecular Formula: C24H26ClN5O4
• Molecular Weight: 483.96 g/mol
• Exact Mass: 483.17
• IUPAC Name: 3-chloro-4-[(E)-oct-1-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide
• SMILES: CCCCCC/C=C/Oc1ccc(C(=O)Nc2cccc3c2OC(c2nn[nH]n2)CO3)cc1Cl
• InChI: InChI=1S/C24H26ClN5O4/c1-2-3-4-5-6-7-13-32-19-12-11-16(14-17(19)25)24(31)26-18-9-8-10-20-22(18)34-21(15-33-20)23-27-29-30-28-23/h7-14,21H,2-6,15H2,1H3,(H,26,31)(H,27,28,29,30)/b13-7+
• InChIKey: JSBVWPNRYNKYFI-NTUHNPAUSA-N
• XLogP: 5.48
• TPSA: 111.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.96
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(E)-oct-1-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide?

The IUPAC name of 3-chloro-4-[(E)-oct-1-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide (CID 70460243) is 3-chloro-4-[(E)-oct-1-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide.

What is the SMILES notation for 3-chloro-4-[(E)-oct-1-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide?

The canonical SMILES for 3-chloro-4-[(E)-oct-1-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide is CCCCCC/C=C/Oc1ccc(C(=O)Nc2cccc3c2OC(c2nn[nH]n2)CO3)cc1Cl.

What is the InChIKey of 3-chloro-4-[(E)-oct-1-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide?

The InChIKey is JSBVWPNRYNKYFI-NTUHNPAUSA-N. The full InChI is InChI=1S/C24H26ClN5O4/c1-2-3-4-5-6-7-13-32-19-12-11-16(14-17(19)25)24(31)26-18-9-8-10-20-22(18)34-21(15-33-20)23-27-29-30-28-23/h7-14,21H,2-6,15H2,1H3,(H,26,31)(H,27,28,29,30)/b13-7+.

What are the key properties of 3-chloro-4-[(E)-oct-1-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide?

3-chloro-4-[(E)-oct-1-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide has a molecular weight of 483.96 g/mol, XLogP of 5.48, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-[(E)-oct-1-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide is sourced from PubChem (CID 70460243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).