2-tert-butyl-3-[2-[4-[(4-nitrophenyl)methyl]phenoxy]ethoxy]azete

C22H24N2O4 — CID 155250977

IUPAC2-tert-butyl-3-[2-[4-[(4-nitrophenyl)methyl]phenoxy]ethoxy]azete
SMILESCC(C)(C)C1=NC=C1OCCOc1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H24N2O4/c1-22(2,3)21-20(15-23-21)28-13-12-27-19-10-6-17(7-11-19)14-16-4-8-18(9-5-16)24(25)26/h4-11,15H,12-14H2,1-3H3
InChIKeySPWPCBKAUMVKOB-UHFFFAOYSA-N
MW380.44 g/mol
LogP4.92
Rot. Bonds8

About 2-tert-butyl-3-[2-[4-[(4-nitrophenyl)methyl]phenoxy]ethoxy]azete

2-tert-butyl-3-[2-[4-[(4-nitrophenyl)methyl]phenoxy]ethoxy]azete (PubChem CID 155250977) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-tert-butyl-3-[2-[4-[(4-nitrophenyl)methyl]phenoxy]ethoxy]azete.

Molecular Properties

Compound Name2-tert-butyl-3-[2-[4-[(4-nitrophenyl)methyl]phenoxy]ethoxy]azete
PubChem CID155250977
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name2-tert-butyl-3-[2-[4-[(4-nitrophenyl)methyl]phenoxy]ethoxy]azete
SMILESCC(C)(C)C1=NC=C1OCCOc1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H24N2O4/c1-22(2,3)21-20(15-23-21)28-13-12-27-19-10-6-17(7-11-19)14-16-4-8-18(9-5-16)24(25)26/h4-11,15H,12-14H2,1-3H3
InChIKeySPWPCBKAUMVKOB-UHFFFAOYSA-N
XLogP4.92
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 13072768
2-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethanamine
CID 142384195
1-benzyl-4-[(4-nitrophenyl)methoxy]benzene
CID 894511
1-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxymethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-nitrobenzene
CID 21192216
1-methyl-4-[3-(4-nitrophenyl)propoxy]benzene
CID 154265214
1-nitro-4-[[4-[2-[4-[(4-nitrophenyl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]benzene
CID 71425965
trimethoxy-[3-(4-nitrophenoxy)propyl]silane
CID 70700788
2-(4-nitrophenoxy)ethyl formate
CID 91696305
1-nitro-4-octadecoxybenzene
CID 4258205
1-tert-butyl-3-[(4-nitrophenyl)methyl]benzene
CID 163584645
2,2-dimethyl-6-(4-nitrophenoxy)hexanenitrile
CID 106710452
2-methyl-1-[methyl-[3-(4-nitrophenoxy)propyl]amino]propan-2-ol
CID 111336162

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[2-[4-[(4-nitrophenyl)methyl]phenoxy]ethoxy]azete?
The IUPAC name of 2-tert-butyl-3-[2-[4-[(4-nitrophenyl)methyl]phenoxy]ethoxy]azete (CID 155250977) is 2-tert-butyl-3-[2-[4-[(4-nitrophenyl)methyl]phenoxy]ethoxy]azete.
What is the SMILES notation for 2-tert-butyl-3-[2-[4-[(4-nitrophenyl)methyl]phenoxy]ethoxy]azete?
The canonical SMILES for 2-tert-butyl-3-[2-[4-[(4-nitrophenyl)methyl]phenoxy]ethoxy]azete is CC(C)(C)C1=NC=C1OCCOc1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-tert-butyl-3-[2-[4-[(4-nitrophenyl)methyl]phenoxy]ethoxy]azete?
The InChIKey is SPWPCBKAUMVKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-22(2,3)21-20(15-23-21)28-13-12-27-19-10-6-17(7-11-19)14-16-4-8-18(9-5-16)24(25)26/h4-11,15H,12-14H2,1-3H3.
What are the key properties of 2-tert-butyl-3-[2-[4-[(4-nitrophenyl)methyl]phenoxy]ethoxy]azete?
2-tert-butyl-3-[2-[4-[(4-nitrophenyl)methyl]phenoxy]ethoxy]azete has a molecular weight of 380.44 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-[2-[4-[(4-nitrophenyl)methyl]phenoxy]ethoxy]azete is sourced from PubChem (CID 155250977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).