[2-nitroso-3-[4-[2-[4-(2-nitroso-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] but-3-enoate

C28H32N2O8 — CID 135297388

About [2-nitroso-3-[4-[2-[4-(2-nitroso-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] but-3-enoate

[2-nitroso-3-[4-[2-[4-(2-nitroso-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] but-3-enoate (PubChem CID 135297388) has the molecular formula C28H32N2O8 and a molecular weight of 524.57 g/mol. Its IUPAC name is [2-nitroso-3-[4-[2-[4-(2-nitroso-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] but-3-enoate.

Molecular Properties

• Compound Name: [2-nitroso-3-[4-[2-[4-(2-nitroso-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] but-3-enoate
• PubChem CID: 135297388
• Molecular Formula: C28H32N2O8
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.22
• IUPAC Name: [2-nitroso-3-[4-[2-[4-(2-nitroso-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] but-3-enoate
• SMILES: C=CCC(=O)OCC(COc1ccc(C(C)(C)c2ccc(OCC(COC(=O)C=C)N=O)cc2)cc1)N=O
• InChI: InChI=1S/C28H32N2O8/c1-5-7-27(32)38-19-23(30-34)17-36-25-14-10-21(11-15-25)28(3,4)20-8-12-24(13-9-20)35-16-22(29-33)18-37-26(31)6-2/h5-6,8-15,22-23H,1-2,7,16-19H2,3-4H3
• InChIKey: HFRIMSWAVPQYDG-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 129.92 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-nitroso-3-[4-[2-[4-(2-nitroso-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] but-3-enoate?

The IUPAC name of [2-nitroso-3-[4-[2-[4-(2-nitroso-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] but-3-enoate (CID 135297388) is [2-nitroso-3-[4-[2-[4-(2-nitroso-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] but-3-enoate.

What is the SMILES notation for [2-nitroso-3-[4-[2-[4-(2-nitroso-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] but-3-enoate?

The canonical SMILES for [2-nitroso-3-[4-[2-[4-(2-nitroso-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] but-3-enoate is C=CCC(=O)OCC(COc1ccc(C(C)(C)c2ccc(OCC(COC(=O)C=C)N=O)cc2)cc1)N=O.

What is the InChIKey of [2-nitroso-3-[4-[2-[4-(2-nitroso-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] but-3-enoate?

The InChIKey is HFRIMSWAVPQYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O8/c1-5-7-27(32)38-19-23(30-34)17-36-25-14-10-21(11-15-25)28(3,4)20-8-12-24(13-9-20)35-16-22(29-33)18-37-26(31)6-2/h5-6,8-15,22-23H,1-2,7,16-19H2,3-4H3.

What are the key properties of [2-nitroso-3-[4-[2-[4-(2-nitroso-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] but-3-enoate?

[2-nitroso-3-[4-[2-[4-(2-nitroso-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] but-3-enoate has a molecular weight of 524.57 g/mol, XLogP of 4.89, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-nitroso-3-[4-[2-[4-(2-nitroso-3-prop-2-enoyloxypropoxy)phenyl]propan-2-yl]phenoxy]propyl] but-3-enoate is sourced from PubChem (CID 135297388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).