3-(4-dec-2-enoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide

C28H33N5O4 — CID 54492485

About 3-(4-dec-2-enoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide

3-(4-dec-2-enoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide (PubChem CID 54492485) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is 3-(4-dec-2-enoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(4-dec-2-enoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide
• PubChem CID: 54492485
• Molecular Formula: C28H33N5O4
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.25
• IUPAC Name: 3-(4-dec-2-enoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide
• SMILES: CCCCCCCC=CCOc1ccc(C=CC(=O)Nc2cccc3c2OC(c2nn[nH]n2)CO3)cc1
• InChI: InChI=1S/C28H33N5O4/c1-2-3-4-5-6-7-8-9-19-35-22-16-13-21(14-17-22)15-18-26(34)29-23-11-10-12-24-27(23)37-25(20-36-24)28-30-32-33-31-28/h8-18,25H,2-7,19-20H2,1H3,(H,29,34)(H,30,31,32,33)
• InChIKey: XWSFPJFXWZKJHO-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 111.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	5.66
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-(4-dec-2-enoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide (CID 54492485) is 3-(4-dec-2-enoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide.

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

The canonical SMILES for 3-(4-dec-2-enoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide is CCCCCCCC=CCOc1ccc(C=CC(=O)Nc2cccc3c2OC(c2nn[nH]n2)CO3)cc1.

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

The InChIKey is XWSFPJFXWZKJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-2-3-4-5-6-7-8-9-19-35-22-16-13-21(14-17-22)15-18-26(34)29-23-11-10-12-24-27(23)37-25(20-36-24)28-30-32-33-31-28/h8-18,25H,2-7,19-20H2,1H3,(H,29,34)(H,30,31,32,33).

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

3-(4-dec-2-enoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide has a molecular weight of 503.60 g/mol, XLogP of 5.66, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-dec-2-enoxyphenyl)-N-[3-(2H-tetrazol-5-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]prop-2-enamide is sourced from PubChem (CID 54492485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).