[4-[2-(4-isocyanooxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] cyanate

C23H22N2O2 — CID 176753434

About [4-[2-(4-isocyanooxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] cyanate

[4-[2-(4-isocyanooxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] cyanate (PubChem CID 176753434) has the molecular formula C23H22N2O2 and a molecular weight of 358.44 g/mol. Its IUPAC name is [4-[2-(4-isocyanooxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] cyanate.

Molecular Properties

• Compound Name: [4-[2-(4-isocyanooxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] cyanate
• PubChem CID: 176753434
• Molecular Formula: C23H22N2O2
• Molecular Weight: 358.44 g/mol
• Exact Mass: 358.17
• IUPAC Name: [4-[2-(4-isocyanooxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] cyanate
• SMILES: [C-]#[N+]Oc1ccc(C(C)(C)c2ccc(OC#N)c(CC=C)c2)cc1CC=C
• InChI: InChI=1S/C23H22N2O2/c1-6-8-17-14-19(10-12-21(17)26-16-24)23(3,4)20-11-13-22(27-25-5)18(15-20)9-7-2/h6-7,10-15H,1-2,8-9H2,3-4H3
• InChIKey: UGVYFBLEXUNMDB-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	358.44
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-isocyanooxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] cyanate?

The IUPAC name of [4-[2-(4-isocyanooxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] cyanate (CID 176753434) is [4-[2-(4-isocyanooxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] cyanate.

What is the SMILES notation for [4-[2-(4-isocyanooxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] cyanate?

The canonical SMILES for [4-[2-(4-isocyanooxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] cyanate is [C-]#[N+]Oc1ccc(C(C)(C)c2ccc(OC#N)c(CC=C)c2)cc1CC=C.

What is the InChIKey of [4-[2-(4-isocyanooxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] cyanate?

The InChIKey is UGVYFBLEXUNMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2/c1-6-8-17-14-19(10-12-21(17)26-16-24)23(3,4)20-11-13-22(27-25-5)18(15-20)9-7-2/h6-7,10-15H,1-2,8-9H2,3-4H3.

What are the key properties of [4-[2-(4-isocyanooxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] cyanate?

[4-[2-(4-isocyanooxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] cyanate has a molecular weight of 358.44 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(4-isocyanooxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylphenyl] cyanate is sourced from PubChem (CID 176753434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).