[ethyl-[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate

C21H23F3NO7P — CID 54331385

IUPAC[ethyl-[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCCP(=O)(OCOC(=O)C(C)(C)C)c1cc(Oc2ccc(C(F)(F)F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H23F3NO7P/c1-5-33(29,31-13-30-19(26)20(2,3)4)18-12-16(10-11-17(18)25(27)28)32-15-8-6-14(7-9-15)21(22,23)24/h6-12H,5,13H2,1-4H3
InChIKeySYPFFFRHIOETNL-UHFFFAOYSA-N
MW489.38 g/mol
LogP5.89
Rot. Bonds8

About [ethyl-[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate

[ethyl-[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 54331385) has the molecular formula C21H23F3NO7P and a molecular weight of 489.38 g/mol. Its IUPAC name is [ethyl-[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[ethyl-[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID54331385
Molecular FormulaC21H23F3NO7P
Molecular Weight489.38 g/mol
Exact Mass489.12
IUPAC Name[ethyl-[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCCP(=O)(OCOC(=O)C(C)(C)C)c1cc(Oc2ccc(C(F)(F)F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H23F3NO7P/c1-5-33(29,31-13-30-19(26)20(2,3)4)18-12-16(10-11-17(18)25(27)28)32-15-8-6-14(7-9-15)21(22,23)24/h6-12H,5,13H2,1-4H3
InChIKeySYPFFFRHIOETNL-UHFFFAOYSA-N
XLogP5.89
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.38
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1,3-dichloro-2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzene
CID 54115191
2-[3-[chloro(ethyl)phosphoryl]-4-nitrophenoxy]-5-(trifluoromethyl)benzonitrile
CID 54509361
N-tert-butyl-2-nitro-5-[4-(trifluoromethyl)phenoxy]aniline;dihydroxy(oxo)phosphanium
CID 70464751
(NZ)-N-[[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]methylidene]hydroxylamine
CID 88726783
1-nitro-2-phenylmethoxy-4-[4-(trifluoromethyl)phenoxy]benzene
CID 142715940
methyl 6-[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]-3,6-dioxohexanoate
CID 70451793
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-(1-fluoroethyl)phosphinic acid
CID 70555374
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]methyl-methoxyphosphinic acid
CID 173430513
2-nitro-4-[3-(trifluoromethyl)phenoxy]benzohydrazide
CID 166073971
1-nitro-4-[4-nitro-3-(2,2,2-trifluoroethoxy)phenoxy]-2-(2,2,2-trifluoroethoxy)benzene
CID 88829100
ethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoate
CID 11461383
3,3-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-one
CID 63198876

Frequently Asked Questions

What is the IUPAC name of [ethyl-[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [ethyl-[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 54331385) is [ethyl-[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [ethyl-[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [ethyl-[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate is CCP(=O)(OCOC(=O)C(C)(C)C)c1cc(Oc2ccc(C(F)(F)F)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of [ethyl-[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is SYPFFFRHIOETNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3NO7P/c1-5-33(29,31-13-30-19(26)20(2,3)4)18-12-16(10-11-17(18)25(27)28)32-15-8-6-14(7-9-15)21(22,23)24/h6-12H,5,13H2,1-4H3.
What are the key properties of [ethyl-[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[ethyl-[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 489.38 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [ethyl-[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 54331385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).