[1-[2-fluoro-4-(2-hydroxy-4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate

C17H17FN2O6 — CID 68966884

IUPAC[1-[2-fluoro-4-(2-hydroxy-4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate
SMILESCC(C)(Cc1ccc(Oc2ccc([N+](=O)[O-])cc2O)cc1F)OC(N)=O
InChIInChI=1S/C17H17FN2O6/c1-17(2,26-16(19)22)9-10-3-5-12(8-13(10)18)25-15-6-4-11(20(23)24)7-14(15)21/h3-8,21H,9H2,1-2H3,(H2,19,22)
InChIKeyRJHLOEVPEIXUPV-UHFFFAOYSA-N
MW364.33 g/mol
LogP3.65
Rot. Bonds6

About [1-[2-fluoro-4-(2-hydroxy-4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate

[1-[2-fluoro-4-(2-hydroxy-4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate (PubChem CID 68966884) has the molecular formula C17H17FN2O6 and a molecular weight of 364.33 g/mol. Its IUPAC name is [1-[2-fluoro-4-(2-hydroxy-4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[2-fluoro-4-(2-hydroxy-4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate
PubChem CID68966884
Molecular FormulaC17H17FN2O6
Molecular Weight364.33 g/mol
Exact Mass364.11
IUPAC Name[1-[2-fluoro-4-(2-hydroxy-4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate
SMILESCC(C)(Cc1ccc(Oc2ccc([N+](=O)[O-])cc2O)cc1F)OC(N)=O
InChIInChI=1S/C17H17FN2O6/c1-17(2,26-16(19)22)9-10-3-5-12(8-13(10)18)25-15-6-4-11(20(23)24)7-14(15)21/h3-8,21H,9H2,1-2H3,(H2,19,22)
InChIKeyRJHLOEVPEIXUPV-UHFFFAOYSA-N
XLogP3.65
TPSA124.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.33
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[3-methoxy-4-(4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate
CID 68969954
2-(4-chlorophenoxy)-5-nitrophenol
CID 150663089
[1-[3-ethoxy-4-(4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate
CID 68966893
4-(2-hydroxy-4-nitrophenoxy)benzene-1,2-diol
CID 147971666
[2-methyl-1-[2-(methylsulfinylmethyl)-4-nitrophenoxy]propan-2-yl] carbamate
CID 174949637
2-(3-fluoro-4-methylphenoxy)-5-nitrobenzoic acid
CID 107168817
2-(3,4-difluorophenoxy)-5-nitroaniline
CID 62506985
2-(3,4-difluorophenoxy)-5-nitrobenzoic acid
CID 43399553
[2-(4-chloro-3-fluorophenoxy)-5-nitrophenyl]methanol
CID 82716426
2-ethyl-5-nitrophenol
CID 18980077
[2-methyl-1-(2-nitro-5-prop-2-enoxyphenyl)propan-2-yl] carbamate
CID 174384781
[2-methyl-1-(2-nitro-4-thiophen-3-ylphenyl)propan-2-yl] carbamate
CID 150976520

Frequently Asked Questions

What is the IUPAC name of [1-[2-fluoro-4-(2-hydroxy-4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate?
The IUPAC name of [1-[2-fluoro-4-(2-hydroxy-4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate (CID 68966884) is [1-[2-fluoro-4-(2-hydroxy-4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate.
What is the SMILES notation for [1-[2-fluoro-4-(2-hydroxy-4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate?
The canonical SMILES for [1-[2-fluoro-4-(2-hydroxy-4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate is CC(C)(Cc1ccc(Oc2ccc([N+](=O)[O-])cc2O)cc1F)OC(N)=O.
What is the InChIKey of [1-[2-fluoro-4-(2-hydroxy-4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate?
The InChIKey is RJHLOEVPEIXUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O6/c1-17(2,26-16(19)22)9-10-3-5-12(8-13(10)18)25-15-6-4-11(20(23)24)7-14(15)21/h3-8,21H,9H2,1-2H3,(H2,19,22).
What are the key properties of [1-[2-fluoro-4-(2-hydroxy-4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate?
[1-[2-fluoro-4-(2-hydroxy-4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate has a molecular weight of 364.33 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-fluoro-4-(2-hydroxy-4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate is sourced from PubChem (CID 68966884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).