3-[5-[[4-[bis(aziridin-1-yl)phosphoryloxymethyl]-2,6-difluorophenoxy]methyl]-2-nitrophenoxy]benzonitrile

C25H21F2N4O6P — CID 167001759

IUPAC3-[5-[[4-[bis(aziridin-1-yl)phosphoryloxymethyl]-2,6-difluorophenoxy]methyl]-2-nitrophenoxy]benzonitrile
SMILESN#Cc1cccc(Oc2cc(COc3c(F)cc(COP(=O)(N4CC4)N4CC4)cc3F)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C25H21F2N4O6P/c26-21-11-19(16-36-38(34,29-6-7-29)30-8-9-30)12-22(27)25(21)35-15-18-4-5-23(31(32)33)24(13-18)37-20-3-1-2-17(10-20)14-28/h1-5,10-13H,6-9,15-16H2
InChIKeyPNYFKMJGHSIOHR-UHFFFAOYSA-N
MW542.44 g/mol
LogP5.37
Rot. Bonds11

About 3-[5-[[4-[bis(aziridin-1-yl)phosphoryloxymethyl]-2,6-difluorophenoxy]methyl]-2-nitrophenoxy]benzonitrile

3-[5-[[4-[bis(aziridin-1-yl)phosphoryloxymethyl]-2,6-difluorophenoxy]methyl]-2-nitrophenoxy]benzonitrile (PubChem CID 167001759) has the molecular formula C25H21F2N4O6P and a molecular weight of 542.44 g/mol. Its IUPAC name is 3-[5-[[4-[bis(aziridin-1-yl)phosphoryloxymethyl]-2,6-difluorophenoxy]methyl]-2-nitrophenoxy]benzonitrile.

Molecular Properties

Compound Name3-[5-[[4-[bis(aziridin-1-yl)phosphoryloxymethyl]-2,6-difluorophenoxy]methyl]-2-nitrophenoxy]benzonitrile
PubChem CID167001759
Molecular FormulaC25H21F2N4O6P
Molecular Weight542.44 g/mol
Exact Mass542.12
IUPAC Name3-[5-[[4-[bis(aziridin-1-yl)phosphoryloxymethyl]-2,6-difluorophenoxy]methyl]-2-nitrophenoxy]benzonitrile
SMILESN#Cc1cccc(Oc2cc(COc3c(F)cc(COP(=O)(N4CC4)N4CC4)cc3F)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C25H21F2N4O6P/c26-21-11-19(16-36-38(34,29-6-7-29)30-8-9-30)12-22(27)25(21)35-15-18-4-5-23(31(32)33)24(13-18)37-20-3-1-2-17(10-20)14-28/h1-5,10-13H,6-9,15-16H2
InChIKeyPNYFKMJGHSIOHR-UHFFFAOYSA-N
XLogP5.37
TPSA117.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.44
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

[3-[5-[[4-[bis(aziridin-1-yl)phosphoryloxymethyl]-2,6-difluorophenoxy]methyl]-2-nitrophenoxy]phenyl]-(3-fluoroazetidin-1-yl)methanone
CID 163913000
1-[aziridin-1-yl-[[3,5-difluoro-4-[[4-nitro-3-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]methoxy]phosphoryl]aziridine;2-bromo-N-[(2-bromoethylamino)-[[3,5-difluoro-4-[[4-nitro-3-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]methoxy]phosphoryl]ethanamine;[3,5-difluoro-4-[[4-nitro-3-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]methanol
CID 165050340
1-[aziridin-1-yl-[[3-[3-fluoro-4-(4-methylphenyl)phenoxy]-4-nitrophenyl]methoxy]phosphoryl]aziridine
CID 167627269
1-[aziridin-1-yl-[[3-[4-(2,4-dimethylphenyl)-3-fluorophenoxy]-4-nitrophenyl]methoxy]phosphoryl]aziridine
CID 167627273
3-(3-cyanophenoxy)-4-nitrobenzoic acid
CID 82776901
5-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-2-(trifluoromethyl)pyridine
CID 166057372
3-(5-chloro-2-nitrophenoxy)benzonitrile
CID 102818094
4-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide
CID 134259005
3-(2-nitrophenoxy)benzonitrile
CID 9194888
4-nitro-3-(3-nitrophenoxy)benzonitrile
CID 133476683
3-(3-iodophenoxy)-4-nitrobenzonitrile
CID 104713247
4-[(3-cyanophenoxy)methyl]-2-fluorobenzoic acid
CID 106698261

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-[bis(aziridin-1-yl)phosphoryloxymethyl]-2,6-difluorophenoxy]methyl]-2-nitrophenoxy]benzonitrile?
The IUPAC name of 3-[5-[[4-[bis(aziridin-1-yl)phosphoryloxymethyl]-2,6-difluorophenoxy]methyl]-2-nitrophenoxy]benzonitrile (CID 167001759) is 3-[5-[[4-[bis(aziridin-1-yl)phosphoryloxymethyl]-2,6-difluorophenoxy]methyl]-2-nitrophenoxy]benzonitrile.
What is the SMILES notation for 3-[5-[[4-[bis(aziridin-1-yl)phosphoryloxymethyl]-2,6-difluorophenoxy]methyl]-2-nitrophenoxy]benzonitrile?
The canonical SMILES for 3-[5-[[4-[bis(aziridin-1-yl)phosphoryloxymethyl]-2,6-difluorophenoxy]methyl]-2-nitrophenoxy]benzonitrile is N#Cc1cccc(Oc2cc(COc3c(F)cc(COP(=O)(N4CC4)N4CC4)cc3F)ccc2[N+](=O)[O-])c1.
What is the InChIKey of 3-[5-[[4-[bis(aziridin-1-yl)phosphoryloxymethyl]-2,6-difluorophenoxy]methyl]-2-nitrophenoxy]benzonitrile?
The InChIKey is PNYFKMJGHSIOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N4O6P/c26-21-11-19(16-36-38(34,29-6-7-29)30-8-9-30)12-22(27)25(21)35-15-18-4-5-23(31(32)33)24(13-18)37-20-3-1-2-17(10-20)14-28/h1-5,10-13H,6-9,15-16H2.
What are the key properties of 3-[5-[[4-[bis(aziridin-1-yl)phosphoryloxymethyl]-2,6-difluorophenoxy]methyl]-2-nitrophenoxy]benzonitrile?
3-[5-[[4-[bis(aziridin-1-yl)phosphoryloxymethyl]-2,6-difluorophenoxy]methyl]-2-nitrophenoxy]benzonitrile has a molecular weight of 542.44 g/mol, XLogP of 5.37, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-[bis(aziridin-1-yl)phosphoryloxymethyl]-2,6-difluorophenoxy]methyl]-2-nitrophenoxy]benzonitrile is sourced from PubChem (CID 167001759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).