1-[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-2-phenylpropan-1-one

C27H28N3O6P — CID 171449710

About 1-[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-2-phenylpropan-1-one

1-[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-2-phenylpropan-1-one (PubChem CID 171449710) has the molecular formula C27H28N3O6P and a molecular weight of 521.51 g/mol. Its IUPAC name is 1-[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-2-phenylpropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-2-phenylpropan-1-one
• PubChem CID: 171449710
• Molecular Formula: C27H28N3O6P
• Molecular Weight: 521.51 g/mol
• Exact Mass: 521.17
• IUPAC Name: 1-[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-2-phenylpropan-1-one
• SMILES: CC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(Oc2ccc(C(=O)C(C)c3ccccc3)cc2)c1
• InChI: InChI=1S/C27H28N3O6P/c1-19(21-6-4-3-5-7-21)27(31)22-8-11-24(12-9-22)35-26-18-23(10-13-25(26)30(32)33)20(2)36-37(34,28-14-15-28)29-16-17-29/h3-13,18-20H,14-17H2,1-2H3
• InChIKey: BISOXLXJKUEWAQ-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 101.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.51
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-2-phenylpropan-1-one?

The IUPAC name of 1-[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-2-phenylpropan-1-one (CID 171449710) is 1-[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-2-phenylpropan-1-one.

What is the SMILES notation for 1-[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-2-phenylpropan-1-one?

The canonical SMILES for 1-[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-2-phenylpropan-1-one is CC(OP(=O)(N1CC1)N1CC1)c1ccc([N+](=O)[O-])c(Oc2ccc(C(=O)C(C)c3ccccc3)cc2)c1.

What is the InChIKey of 1-[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-2-phenylpropan-1-one?

The InChIKey is BISOXLXJKUEWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N3O6P/c1-19(21-6-4-3-5-7-21)27(31)22-8-11-24(12-9-22)35-26-18-23(10-13-25(26)30(32)33)20(2)36-37(34,28-14-15-28)29-16-17-29/h3-13,18-20H,14-17H2,1-2H3.

What are the key properties of 1-[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-2-phenylpropan-1-one?

1-[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-2-phenylpropan-1-one has a molecular weight of 521.51 g/mol, XLogP of 6.19, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-2-phenylpropan-1-one is sourced from PubChem (CID 171449710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).