1,4-ditert-butyl-2-(2,4-dinitrophenoxy)benzene

C20H24N2O5 — CID 154264981

IUPAC1,4-ditert-butyl-2-(2,4-dinitrophenoxy)benzene
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C20H24N2O5/c1-19(2,3)13-7-9-15(20(4,5)6)18(11-13)27-17-10-8-14(21(23)24)12-16(17)22(25)26/h7-12H,1-6H3
InChIKeyKDGZGZSTAOFJBT-UHFFFAOYSA-N
MW372.42 g/mol
LogP5.89
Rot. Bonds4

About 1,4-ditert-butyl-2-(2,4-dinitrophenoxy)benzene

1,4-ditert-butyl-2-(2,4-dinitrophenoxy)benzene (PubChem CID 154264981) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is 1,4-ditert-butyl-2-(2,4-dinitrophenoxy)benzene.

Molecular Properties

Compound Name1,4-ditert-butyl-2-(2,4-dinitrophenoxy)benzene
PubChem CID154264981
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name1,4-ditert-butyl-2-(2,4-dinitrophenoxy)benzene
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C20H24N2O5/c1-19(2,3)13-7-9-15(20(4,5)6)18(11-13)27-17-10-8-14(21(23)24)12-16(17)22(25)26/h7-12H,1-6H3
InChIKeyKDGZGZSTAOFJBT-UHFFFAOYSA-N
XLogP5.89
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.42
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2,5-ditert-butyl-1,3-bis(2,4-dinitrophenoxy)benzene
CID 141160681
1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene
CID 141163009
1-[3,5-bis(trifluoromethyl)phenoxy]-2,4-dinitrobenzene
CID 11474942
3-(2,4-dinitrophenoxy)benzene-1,2-diol
CID 174671523
1-(2-fluorophenoxy)-2,4-dinitrobenzene
CID 9212888
1-chloro-2-(2,4-dinitrophenoxy)-4-methylbenzene
CID 9111258
2-(2,5-dinitrophenoxy)-1,4-dinitrobenzene
CID 139890648
1-(4-bromo-2-chlorophenoxy)-2,4-dinitrobenzene
CID 9311080
5-tert-butyl-2-(4-nitrophenoxy)aniline
CID 8002852
2-(2,4-dinitrophenoxy)-4-methyl-1-propan-2-ylbenzene
CID 3091017
(2-tert-butyl-4-nitrophenyl) acetate
CID 151212861
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914

Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butyl-2-(2,4-dinitrophenoxy)benzene?
The IUPAC name of 1,4-ditert-butyl-2-(2,4-dinitrophenoxy)benzene (CID 154264981) is 1,4-ditert-butyl-2-(2,4-dinitrophenoxy)benzene.
What is the SMILES notation for 1,4-ditert-butyl-2-(2,4-dinitrophenoxy)benzene?
The canonical SMILES for 1,4-ditert-butyl-2-(2,4-dinitrophenoxy)benzene is CC(C)(C)c1ccc(C(C)(C)C)c(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1.
What is the InChIKey of 1,4-ditert-butyl-2-(2,4-dinitrophenoxy)benzene?
The InChIKey is KDGZGZSTAOFJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-19(2,3)13-7-9-15(20(4,5)6)18(11-13)27-17-10-8-14(21(23)24)12-16(17)22(25)26/h7-12H,1-6H3.
What are the key properties of 1,4-ditert-butyl-2-(2,4-dinitrophenoxy)benzene?
1,4-ditert-butyl-2-(2,4-dinitrophenoxy)benzene has a molecular weight of 372.42 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butyl-2-(2,4-dinitrophenoxy)benzene is sourced from PubChem (CID 154264981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).