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

C26H31N5O4 — CID 15087031

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

4-[(E)-dec-2-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide (PubChem CID 15087031) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is 4-[(E)-dec-2-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide.

Molecular Properties

• Compound Name: 4-[(E)-dec-2-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide
• PubChem CID: 15087031
• Molecular Formula: C26H31N5O4
• Molecular Weight: 477.57 g/mol
• Exact Mass: 477.24
• IUPAC Name: 4-[(E)-dec-2-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide
• SMILES: CCCCCCC/C=C/COc1ccc(C(=O)Nc2cccc3c2OC(c2nn[nH]n2)CO3)cc1
• InChI: InChI=1S/C26H31N5O4/c1-2-3-4-5-6-7-8-9-17-33-20-15-13-19(14-16-20)26(32)27-21-11-10-12-22-24(21)35-23(18-34-22)25-28-30-31-29-25/h8-16,23H,2-7,17-18H2,1H3,(H,27,32)(H,28,29,30,31)/b9-8+
• InChIKey: LWUFGPJKMAOQJX-CMDGGOBGSA-N
• XLogP: 5.26
• TPSA: 111.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.57
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[(E)-dec-2-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide (CID 15087031) is 4-[(E)-dec-2-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide.

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

The canonical SMILES for 4-[(E)-dec-2-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide is CCCCCCC/C=C/COc1ccc(C(=O)Nc2cccc3c2OC(c2nn[nH]n2)CO3)cc1.

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

The InChIKey is LWUFGPJKMAOQJX-CMDGGOBGSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-2-3-4-5-6-7-8-9-17-33-20-15-13-19(14-16-20)26(32)27-21-11-10-12-22-24(21)35-23(18-34-22)25-28-30-31-29-25/h8-16,23H,2-7,17-18H2,1H3,(H,27,32)(H,28,29,30,31)/b9-8+.

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

4-[(E)-dec-2-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide has a molecular weight of 477.57 g/mol, XLogP of 5.26, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-dec-2-enoxy]-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]benzamide is sourced from PubChem (CID 15087031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).