tert-butyl N-[[4-[3-[(6-nitro-3-pyridinyl)oxy]phenoxy]phenyl]methyl]carbamate

C23H23N3O6 — CID 141280470

IUPACtert-butyl N-[[4-[3-[(6-nitro-3-pyridinyl)oxy]phenoxy]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(Oc2cccc(Oc3ccc([N+](=O)[O-])nc3)c2)cc1
InChIInChI=1S/C23H23N3O6/c1-23(2,3)32-22(27)25-14-16-7-9-17(10-8-16)30-18-5-4-6-19(13-18)31-20-11-12-21(24-15-20)26(28)29/h4-13,15H,14H2,1-3H3,(H,25,27)
InChIKeyLXGUWZIDNBUYKZ-UHFFFAOYSA-N
MW437.45 g/mol
LogP5.60
Rot. Bonds7

About tert-butyl N-[[4-[3-[(6-nitro-3-pyridinyl)oxy]phenoxy]phenyl]methyl]carbamate

tert-butyl N-[[4-[3-[(6-nitro-3-pyridinyl)oxy]phenoxy]phenyl]methyl]carbamate (PubChem CID 141280470) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is tert-butyl N-[[4-[3-[(6-nitro-3-pyridinyl)oxy]phenoxy]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[3-[(6-nitro-3-pyridinyl)oxy]phenoxy]phenyl]methyl]carbamate
PubChem CID141280470
Molecular FormulaC23H23N3O6
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC Nametert-butyl N-[[4-[3-[(6-nitro-3-pyridinyl)oxy]phenoxy]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(Oc2cccc(Oc3ccc([N+](=O)[O-])nc3)c2)cc1
InChIInChI=1S/C23H23N3O6/c1-23(2,3)32-22(27)25-14-16-7-9-17(10-8-16)30-18-5-4-6-19(13-18)31-20-11-12-21(24-15-20)26(28)29/h4-13,15H,14H2,1-3H3,(H,25,27)
InChIKeyLXGUWZIDNBUYKZ-UHFFFAOYSA-N
XLogP5.60
TPSA112.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.45
LogP ≤ 55.60
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-[(6-nitro-3-pyridinyl)oxy]phenol
CID 114997816
3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid
CID 146187594
tert-butyl N-[[3-(3-iodophenoxy)phenyl]methyl]carbamate
CID 58104450
tert-butyl N-[[4-[3-[(6-amino-3-pyridinyl)oxy]-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]phenoxy]phenyl]methyl]carbamate
CID 66818687
tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
CID 174249930
1-[3-[(6-nitro-3-pyridinyl)oxy]phenyl]-3-phenylurea
CID 166064685
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenoxy)phenyl]propanoate
CID 15422333
tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate
CID 21077618
tert-butyl N-[[4-[[(5-nitrothieno[2,3-b]pyridin-4-yl)amino]methyl]phenyl]methyl]carbamate
CID 164524836
tert-butyl N-[[4-(2-aminoethoxy)phenyl]methyl]carbamate
CID 156874052
tert-butyl N-[(4-pyridin-2-ylphenyl)methyl]carbamate
CID 86071310
tert-butyl N-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]carbamate
CID 122714734

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[3-[(6-nitro-3-pyridinyl)oxy]phenoxy]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[3-[(6-nitro-3-pyridinyl)oxy]phenoxy]phenyl]methyl]carbamate (CID 141280470) is tert-butyl N-[[4-[3-[(6-nitro-3-pyridinyl)oxy]phenoxy]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[3-[(6-nitro-3-pyridinyl)oxy]phenoxy]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[3-[(6-nitro-3-pyridinyl)oxy]phenoxy]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(Oc2cccc(Oc3ccc([N+](=O)[O-])nc3)c2)cc1.
What is the InChIKey of tert-butyl N-[[4-[3-[(6-nitro-3-pyridinyl)oxy]phenoxy]phenyl]methyl]carbamate?
The InChIKey is LXGUWZIDNBUYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6/c1-23(2,3)32-22(27)25-14-16-7-9-17(10-8-16)30-18-5-4-6-19(13-18)31-20-11-12-21(24-15-20)26(28)29/h4-13,15H,14H2,1-3H3,(H,25,27).
What are the key properties of tert-butyl N-[[4-[3-[(6-nitro-3-pyridinyl)oxy]phenoxy]phenyl]methyl]carbamate?
tert-butyl N-[[4-[3-[(6-nitro-3-pyridinyl)oxy]phenoxy]phenyl]methyl]carbamate has a molecular weight of 437.45 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[3-[(6-nitro-3-pyridinyl)oxy]phenoxy]phenyl]methyl]carbamate is sourced from PubChem (CID 141280470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).