[4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]-5-hydroxy-2-propan-2-ylphenyl] dihydrogen phosphate

C20H22N3O8P — CID 135949565

About [4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]-5-hydroxy-2-propan-2-ylphenyl] dihydrogen phosphate

[4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]-5-hydroxy-2-propan-2-ylphenyl] dihydrogen phosphate (PubChem CID 135949565) has the molecular formula C20H22N3O8P and a molecular weight of 463.38 g/mol. Its IUPAC name is [4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]-5-hydroxy-2-propan-2-ylphenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]-5-hydroxy-2-propan-2-ylphenyl] dihydrogen phosphate
• PubChem CID: 135949565
• Molecular Formula: C20H22N3O8P
• Molecular Weight: 463.38 g/mol
• Exact Mass: 463.11
• IUPAC Name: [4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]-5-hydroxy-2-propan-2-ylphenyl] dihydrogen phosphate
• SMILES: CC(C)c1cc(-c2n[nH]c(=O)n2Cc2ccc3c(c2)OCCO3)c(O)cc1OP(=O)(O)O
• InChI: InChI=1S/C20H22N3O8P/c1-11(2)13-8-14(15(24)9-17(13)31-32(26,27)28)19-21-22-20(25)23(19)10-12-3-4-16-18(7-12)30-6-5-29-16/h3-4,7-9,11,24H,5-6,10H2,1-2H3,(H,22,25)(H2,26,27,28)
• InChIKey: CKKHGJCUBHEFQY-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 156.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.38
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]-5-hydroxy-2-propan-2-ylphenyl] dihydrogen phosphate?

The IUPAC name of [4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]-5-hydroxy-2-propan-2-ylphenyl] dihydrogen phosphate (CID 135949565) is [4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]-5-hydroxy-2-propan-2-ylphenyl] dihydrogen phosphate.

What is the SMILES notation for [4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]-5-hydroxy-2-propan-2-ylphenyl] dihydrogen phosphate?

The canonical SMILES for [4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]-5-hydroxy-2-propan-2-ylphenyl] dihydrogen phosphate is CC(C)c1cc(-c2n[nH]c(=O)n2Cc2ccc3c(c2)OCCO3)c(O)cc1OP(=O)(O)O.

What is the InChIKey of [4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]-5-hydroxy-2-propan-2-ylphenyl] dihydrogen phosphate?

The InChIKey is CKKHGJCUBHEFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N3O8P/c1-11(2)13-8-14(15(24)9-17(13)31-32(26,27)28)19-21-22-20(25)23(19)10-12-3-4-16-18(7-12)30-6-5-29-16/h3-4,7-9,11,24H,5-6,10H2,1-2H3,(H,22,25)(H2,26,27,28).

What are the key properties of [4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]-5-hydroxy-2-propan-2-ylphenyl] dihydrogen phosphate?

[4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]-5-hydroxy-2-propan-2-ylphenyl] dihydrogen phosphate has a molecular weight of 463.38 g/mol, XLogP of 2.36, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]-5-hydroxy-2-propan-2-ylphenyl] dihydrogen phosphate is sourced from PubChem (CID 135949565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).