tert-butyl N-[3-[3-(4-formyl-3-nitrophenyl)phenoxy]propyl]carbamate

C21H24N2O6 — CID 166453871

IUPACtert-butyl N-[3-[3-(4-formyl-3-nitrophenyl)phenoxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1cccc(-c2ccc(C=O)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H24N2O6/c1-21(2,3)29-20(25)22-10-5-11-28-18-7-4-6-15(12-18)16-8-9-17(14-24)19(13-16)23(26)27/h4,6-9,12-14H,5,10-11H2,1-3H3,(H,22,25)
InChIKeyLILFNJTXPDGMIK-UHFFFAOYSA-N
MW400.43 g/mol
LogP4.37
Rot. Bonds8

About tert-butyl N-[3-[3-(4-formyl-3-nitrophenyl)phenoxy]propyl]carbamate

tert-butyl N-[3-[3-(4-formyl-3-nitrophenyl)phenoxy]propyl]carbamate (PubChem CID 166453871) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is tert-butyl N-[3-[3-(4-formyl-3-nitrophenyl)phenoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-(4-formyl-3-nitrophenyl)phenoxy]propyl]carbamate
PubChem CID166453871
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Nametert-butyl N-[3-[3-(4-formyl-3-nitrophenyl)phenoxy]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1cccc(-c2ccc(C=O)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H24N2O6/c1-21(2,3)29-20(25)22-10-5-11-28-18-7-4-6-15(12-18)16-8-9-17(14-24)19(13-16)23(26)27/h4,6-9,12-14H,5,10-11H2,1-3H3,(H,22,25)
InChIKeyLILFNJTXPDGMIK-UHFFFAOYSA-N
XLogP4.37
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate
CID 21077618
tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
2-methyl-3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]benzoate
CID 21191127
tert-butyl N-[3-[4-(3-formyl-2-methylphenyl)-3,5-dimethylphenoxy]propyl]carbamate
CID 58082958
tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate
CID 113100474
tert-butyl N-[2-[3-(2-aminoethoxy)phenoxy]ethyl]carbamate
CID 156819756
tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate
CID 86632919
tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate
CID 142777700
tert-butyl N-[3-[(6-methyl-3-nitro-2-pyridinyl)oxy]propyl]carbamate;carbon dioxide
CID 159405192
tert-butyl N-[2-(4-fluoro-2-formylphenoxy)ethyl]carbamate
CID 118265568
tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]carbamate
CID 126961724
tert-butyl N-[3-(4-methoxy-2-nitrophenyl)prop-2-enyl]carbamate
CID 169468181

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-(4-formyl-3-nitrophenyl)phenoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-(4-formyl-3-nitrophenyl)phenoxy]propyl]carbamate (CID 166453871) is tert-butyl N-[3-[3-(4-formyl-3-nitrophenyl)phenoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-(4-formyl-3-nitrophenyl)phenoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-(4-formyl-3-nitrophenyl)phenoxy]propyl]carbamate is CC(C)(C)OC(=O)NCCCOc1cccc(-c2ccc(C=O)c([N+](=O)[O-])c2)c1.
What is the InChIKey of tert-butyl N-[3-[3-(4-formyl-3-nitrophenyl)phenoxy]propyl]carbamate?
The InChIKey is LILFNJTXPDGMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-21(2,3)29-20(25)22-10-5-11-28-18-7-4-6-15(12-18)16-8-9-17(14-24)19(13-16)23(26)27/h4,6-9,12-14H,5,10-11H2,1-3H3,(H,22,25).
What are the key properties of tert-butyl N-[3-[3-(4-formyl-3-nitrophenyl)phenoxy]propyl]carbamate?
tert-butyl N-[3-[3-(4-formyl-3-nitrophenyl)phenoxy]propyl]carbamate has a molecular weight of 400.43 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-(4-formyl-3-nitrophenyl)phenoxy]propyl]carbamate is sourced from PubChem (CID 166453871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).