1-[aziridin-1-yl-[[3-[3-fluoro-4-(4-methylphenyl)phenoxy]-4-nitrophenyl]methoxy]phosphoryl]aziridine

C24H23FN3O5P — CID 167627269

IUPAC1-[aziridin-1-yl-[[3-[3-fluoro-4-(4-methylphenyl)phenoxy]-4-nitrophenyl]methoxy]phosphoryl]aziridine
SMILESCc1ccc(-c2ccc(Oc3cc(COP(=O)(N4CC4)N4CC4)ccc3[N+](=O)[O-])cc2F)cc1
InChIInChI=1S/C24H23FN3O5P/c1-17-2-5-19(6-3-17)21-8-7-20(15-22(21)25)33-24-14-18(4-9-23(24)28(29)30)16-32-34(31,26-10-11-26)27-12-13-27/h2-9,14-15H,10-13,16H2,1H3
InChIKeyHLHORWCNPBBTKZ-UHFFFAOYSA-N
MW483.44 g/mol
LogP5.76
Rot. Bonds9

About 1-[aziridin-1-yl-[[3-[3-fluoro-4-(4-methylphenyl)phenoxy]-4-nitrophenyl]methoxy]phosphoryl]aziridine

1-[aziridin-1-yl-[[3-[3-fluoro-4-(4-methylphenyl)phenoxy]-4-nitrophenyl]methoxy]phosphoryl]aziridine (PubChem CID 167627269) has the molecular formula C24H23FN3O5P and a molecular weight of 483.44 g/mol. Its IUPAC name is 1-[aziridin-1-yl-[[3-[3-fluoro-4-(4-methylphenyl)phenoxy]-4-nitrophenyl]methoxy]phosphoryl]aziridine.

Molecular Properties

Compound Name1-[aziridin-1-yl-[[3-[3-fluoro-4-(4-methylphenyl)phenoxy]-4-nitrophenyl]methoxy]phosphoryl]aziridine
PubChem CID167627269
Molecular FormulaC24H23FN3O5P
Molecular Weight483.44 g/mol
Exact Mass483.14
IUPAC Name1-[aziridin-1-yl-[[3-[3-fluoro-4-(4-methylphenyl)phenoxy]-4-nitrophenyl]methoxy]phosphoryl]aziridine
SMILESCc1ccc(-c2ccc(Oc3cc(COP(=O)(N4CC4)N4CC4)ccc3[N+](=O)[O-])cc2F)cc1
InChIInChI=1S/C24H23FN3O5P/c1-17-2-5-19(6-3-17)21-8-7-20(15-22(21)25)33-24-14-18(4-9-23(24)28(29)30)16-32-34(31,26-10-11-26)27-12-13-27/h2-9,14-15H,10-13,16H2,1H3
InChIKeyHLHORWCNPBBTKZ-UHFFFAOYSA-N
XLogP5.76
TPSA84.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.44
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[aziridin-1-yl-[[3-[3-fluoro-4-(4-methylphenyl)phenoxy]-4-nitrophenyl]methoxy]phosphoryl]aziridine?
The IUPAC name of 1-[aziridin-1-yl-[[3-[3-fluoro-4-(4-methylphenyl)phenoxy]-4-nitrophenyl]methoxy]phosphoryl]aziridine (CID 167627269) is 1-[aziridin-1-yl-[[3-[3-fluoro-4-(4-methylphenyl)phenoxy]-4-nitrophenyl]methoxy]phosphoryl]aziridine.
What is the SMILES notation for 1-[aziridin-1-yl-[[3-[3-fluoro-4-(4-methylphenyl)phenoxy]-4-nitrophenyl]methoxy]phosphoryl]aziridine?
The canonical SMILES for 1-[aziridin-1-yl-[[3-[3-fluoro-4-(4-methylphenyl)phenoxy]-4-nitrophenyl]methoxy]phosphoryl]aziridine is Cc1ccc(-c2ccc(Oc3cc(COP(=O)(N4CC4)N4CC4)ccc3[N+](=O)[O-])cc2F)cc1.
What is the InChIKey of 1-[aziridin-1-yl-[[3-[3-fluoro-4-(4-methylphenyl)phenoxy]-4-nitrophenyl]methoxy]phosphoryl]aziridine?
The InChIKey is HLHORWCNPBBTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN3O5P/c1-17-2-5-19(6-3-17)21-8-7-20(15-22(21)25)33-24-14-18(4-9-23(24)28(29)30)16-32-34(31,26-10-11-26)27-12-13-27/h2-9,14-15H,10-13,16H2,1H3.
What are the key properties of 1-[aziridin-1-yl-[[3-[3-fluoro-4-(4-methylphenyl)phenoxy]-4-nitrophenyl]methoxy]phosphoryl]aziridine?
1-[aziridin-1-yl-[[3-[3-fluoro-4-(4-methylphenyl)phenoxy]-4-nitrophenyl]methoxy]phosphoryl]aziridine has a molecular weight of 483.44 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[aziridin-1-yl-[[3-[3-fluoro-4-(4-methylphenyl)phenoxy]-4-nitrophenyl]methoxy]phosphoryl]aziridine is sourced from PubChem (CID 167627269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).