1-[aziridin-1-yl-[[3-[4-(2,4-dimethylphenyl)-3-fluorophenoxy]-4-nitrophenyl]methoxy]phosphoryl]aziridine

C25H25FN3O5P — CID 167627273

IUPAC1-[aziridin-1-yl-[[3-[4-(2,4-dimethylphenyl)-3-fluorophenoxy]-4-nitrophenyl]methoxy]phosphoryl]aziridine
SMILESCc1ccc(-c2ccc(Oc3cc(COP(=O)(N4CC4)N4CC4)ccc3[N+](=O)[O-])cc2F)c(C)c1
InChIInChI=1S/C25H25FN3O5P/c1-17-3-6-21(18(2)13-17)22-7-5-20(15-23(22)26)34-25-14-19(4-8-24(25)29(30)31)16-33-35(32,27-9-10-27)28-11-12-28/h3-8,13-15H,9-12,16H2,1-2H3
InChIKeyFHIMUIOHDBLTPV-UHFFFAOYSA-N
MW497.46 g/mol
LogP6.07
Rot. Bonds9

About 1-[aziridin-1-yl-[[3-[4-(2,4-dimethylphenyl)-3-fluorophenoxy]-4-nitrophenyl]methoxy]phosphoryl]aziridine

1-[aziridin-1-yl-[[3-[4-(2,4-dimethylphenyl)-3-fluorophenoxy]-4-nitrophenyl]methoxy]phosphoryl]aziridine (PubChem CID 167627273) has the molecular formula C25H25FN3O5P and a molecular weight of 497.46 g/mol. Its IUPAC name is 1-[aziridin-1-yl-[[3-[4-(2,4-dimethylphenyl)-3-fluorophenoxy]-4-nitrophenyl]methoxy]phosphoryl]aziridine.

Molecular Properties

Compound Name1-[aziridin-1-yl-[[3-[4-(2,4-dimethylphenyl)-3-fluorophenoxy]-4-nitrophenyl]methoxy]phosphoryl]aziridine
PubChem CID167627273
Molecular FormulaC25H25FN3O5P
Molecular Weight497.46 g/mol
Exact Mass497.15
IUPAC Name1-[aziridin-1-yl-[[3-[4-(2,4-dimethylphenyl)-3-fluorophenoxy]-4-nitrophenyl]methoxy]phosphoryl]aziridine
SMILESCc1ccc(-c2ccc(Oc3cc(COP(=O)(N4CC4)N4CC4)ccc3[N+](=O)[O-])cc2F)c(C)c1
InChIInChI=1S/C25H25FN3O5P/c1-17-3-6-21(18(2)13-17)22-7-5-20(15-23(22)26)34-25-14-19(4-8-24(25)29(30)31)16-33-35(32,27-9-10-27)28-11-12-28/h3-8,13-15H,9-12,16H2,1-2H3
InChIKeyFHIMUIOHDBLTPV-UHFFFAOYSA-N
XLogP6.07
TPSA84.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.46
LogP ≤ 56.07
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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Related Compounds

1-[aziridin-1-yl-[[3-[3-fluoro-4-(4-methylphenyl)phenoxy]-4-nitrophenyl]methoxy]phosphoryl]aziridine
CID 167627269
4-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide
CID 134259005
5-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-2-(trifluoromethyl)pyridine
CID 166057372
3-[5-[[4-[bis(aziridin-1-yl)phosphoryloxymethyl]-2,6-difluorophenoxy]methyl]-2-nitrophenoxy]benzonitrile
CID 167001759
[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
4-(bromomethyl)-1-(3-fluoro-4-nitrophenoxy)-2-methylbenzene
CID 107088217
[3-fluoro-4-(5-methyl-2-nitrophenoxy)phenyl]methanamine
CID 61031147
1-[aziridin-1-yl-[1-[3-[4-(2-methylphenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]aziridine
CID 134259047
4-[4-(chloromethyl)-2-nitrophenoxy]-2-fluoro-1-methylbenzene
CID 107169704
1-(4-fluorophenoxy)-4-methyl-2-nitrobenzene
CID 133413588
5-(2,4-dimethylphenoxy)-2-nitroaniline
CID 13478421

Frequently Asked Questions

What is the IUPAC name of 1-[aziridin-1-yl-[[3-[4-(2,4-dimethylphenyl)-3-fluorophenoxy]-4-nitrophenyl]methoxy]phosphoryl]aziridine?
The IUPAC name of 1-[aziridin-1-yl-[[3-[4-(2,4-dimethylphenyl)-3-fluorophenoxy]-4-nitrophenyl]methoxy]phosphoryl]aziridine (CID 167627273) is 1-[aziridin-1-yl-[[3-[4-(2,4-dimethylphenyl)-3-fluorophenoxy]-4-nitrophenyl]methoxy]phosphoryl]aziridine.
What is the SMILES notation for 1-[aziridin-1-yl-[[3-[4-(2,4-dimethylphenyl)-3-fluorophenoxy]-4-nitrophenyl]methoxy]phosphoryl]aziridine?
The canonical SMILES for 1-[aziridin-1-yl-[[3-[4-(2,4-dimethylphenyl)-3-fluorophenoxy]-4-nitrophenyl]methoxy]phosphoryl]aziridine is Cc1ccc(-c2ccc(Oc3cc(COP(=O)(N4CC4)N4CC4)ccc3[N+](=O)[O-])cc2F)c(C)c1.
What is the InChIKey of 1-[aziridin-1-yl-[[3-[4-(2,4-dimethylphenyl)-3-fluorophenoxy]-4-nitrophenyl]methoxy]phosphoryl]aziridine?
The InChIKey is FHIMUIOHDBLTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN3O5P/c1-17-3-6-21(18(2)13-17)22-7-5-20(15-23(22)26)34-25-14-19(4-8-24(25)29(30)31)16-33-35(32,27-9-10-27)28-11-12-28/h3-8,13-15H,9-12,16H2,1-2H3.
What are the key properties of 1-[aziridin-1-yl-[[3-[4-(2,4-dimethylphenyl)-3-fluorophenoxy]-4-nitrophenyl]methoxy]phosphoryl]aziridine?
1-[aziridin-1-yl-[[3-[4-(2,4-dimethylphenyl)-3-fluorophenoxy]-4-nitrophenyl]methoxy]phosphoryl]aziridine has a molecular weight of 497.46 g/mol, XLogP of 6.07, 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-[4-(2,4-dimethylphenyl)-3-fluorophenoxy]-4-nitrophenyl]methoxy]phosphoryl]aziridine is sourced from PubChem (CID 167627273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).