(4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2-nitrophenoxy)acetate

C21H25NO5 — CID 7889853

IUPAC(4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2-nitrophenoxy)acetate
SMILESCc1cc(C(C)(C)C)cc(C)c1COC(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H25NO5/c1-14-10-16(21(3,4)5)11-15(2)17(14)12-27-20(23)13-26-19-9-7-6-8-18(19)22(24)25/h6-11H,12-13H2,1-5H3
InChIKeyMHHDHVPULAFJGX-UHFFFAOYSA-N
MW371.43 g/mol
LogP4.63
Rot. Bonds6

About (4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2-nitrophenoxy)acetate

(4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2-nitrophenoxy)acetate (PubChem CID 7889853) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is (4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2-nitrophenoxy)acetate.

Molecular Properties

Compound Name(4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2-nitrophenoxy)acetate
PubChem CID7889853
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name(4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2-nitrophenoxy)acetate
SMILESCc1cc(C(C)(C)C)cc(C)c1COC(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H25NO5/c1-14-10-16(21(3,4)5)11-15(2)17(14)12-27-20(23)13-26-19-9-7-6-8-18(19)22(24)25/h6-11H,12-13H2,1-5H3
InChIKeyMHHDHVPULAFJGX-UHFFFAOYSA-N
XLogP4.63
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.63
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-(4-tert-butylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 7789063
[2-(2-methylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626764
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626827
(5-acetyl-2-ethoxyphenyl)methyl 2-(2-nitrophenoxy)acetate
CID 7788899
[2-[2-[[2-[2-(2-nitrophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 16540047
[(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 2-(2-nitrophenoxy)acetate
CID 7788951
N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-2-(2-nitrophenoxy)acetohydrazide
CID 4931158
1-benzothiophen-3-ylmethyl 2-(2-nitrophenoxy)acetate
CID 55886139
(6-bromo-1,3-benzodioxol-5-yl)methyl 2-(2-nitrophenoxy)acetate
CID 7433944
triphenylstannyl 2-(2-nitrophenoxy)acetate
CID 16706573
ethyl 2-(2-chloro-3-nitrophenoxy)acetate
CID 91997015
[2-(1-adamantyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 7788782

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2-nitrophenoxy)acetate?
The IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2-nitrophenoxy)acetate (CID 7889853) is (4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2-nitrophenoxy)acetate.
What is the SMILES notation for (4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2-nitrophenoxy)acetate?
The canonical SMILES for (4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2-nitrophenoxy)acetate is Cc1cc(C(C)(C)C)cc(C)c1COC(=O)COc1ccccc1[N+](=O)[O-].
What is the InChIKey of (4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2-nitrophenoxy)acetate?
The InChIKey is MHHDHVPULAFJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-14-10-16(21(3,4)5)11-15(2)17(14)12-27-20(23)13-26-19-9-7-6-8-18(19)22(24)25/h6-11H,12-13H2,1-5H3.
What are the key properties of (4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2-nitrophenoxy)acetate?
(4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2-nitrophenoxy)acetate has a molecular weight of 371.43 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2-nitrophenoxy)acetate is sourced from PubChem (CID 7889853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).