[5-[2,4-dimethyl-4-[4-(2-methylpropyl)triazol-1-yl]pentan-2-yl]oxy-2-nitrophenyl]methyl acetate;ethane

C26H44N4O5 — CID 144731863

IUPAC[5-[2,4-dimethyl-4-[4-(2-methylpropyl)triazol-1-yl]pentan-2-yl]oxy-2-nitrophenyl]methyl acetate;ethane
SMILESCC.CC.CC(=O)OCc1cc(OC(C)(C)CC(C)(C)n2cc(CC(C)C)nn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H32N4O5.2C2H6/c1-15(2)10-18-12-25(24-23-18)21(4,5)14-22(6,7)31-19-8-9-20(26(28)29)17(11-19)13-30-16(3)27;2*1-2/h8-9,11-12,15H,10,13-14H2,1-7H3;2*1-2H3
InChIKeyPQALICAOXFFAPY-UHFFFAOYSA-N
MW492.66 g/mol
LogP6.48
Rot. Bonds10

About [5-[2,4-dimethyl-4-[4-(2-methylpropyl)triazol-1-yl]pentan-2-yl]oxy-2-nitrophenyl]methyl acetate;ethane

[5-[2,4-dimethyl-4-[4-(2-methylpropyl)triazol-1-yl]pentan-2-yl]oxy-2-nitrophenyl]methyl acetate;ethane (PubChem CID 144731863) has the molecular formula C26H44N4O5 and a molecular weight of 492.66 g/mol. Its IUPAC name is [5-[2,4-dimethyl-4-[4-(2-methylpropyl)triazol-1-yl]pentan-2-yl]oxy-2-nitrophenyl]methyl acetate;ethane.

Molecular Properties

Compound Name[5-[2,4-dimethyl-4-[4-(2-methylpropyl)triazol-1-yl]pentan-2-yl]oxy-2-nitrophenyl]methyl acetate;ethane
PubChem CID144731863
Molecular FormulaC26H44N4O5
Molecular Weight492.66 g/mol
Exact Mass492.33
IUPAC Name[5-[2,4-dimethyl-4-[4-(2-methylpropyl)triazol-1-yl]pentan-2-yl]oxy-2-nitrophenyl]methyl acetate;ethane
SMILESCC.CC.CC(=O)OCc1cc(OC(C)(C)CC(C)(C)n2cc(CC(C)C)nn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H32N4O5.2C2H6/c1-15(2)10-18-12-25(24-23-18)21(4,5)14-22(6,7)31-19-8-9-20(26(28)29)17(11-19)13-30-16(3)27;2*1-2/h8-9,11-12,15H,10,13-14H2,1-7H3;2*1-2H3
InChIKeyPQALICAOXFFAPY-UHFFFAOYSA-N
XLogP6.48
TPSA109.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(5-methoxy-2-nitrophenyl)methyl acetate
CID 70659279
2-[3-(acetyloxymethyl)-4-nitrophenoxy]acetic acid
CID 165176772
[5-(4-amino-2-methylpentan-2-yl)oxy-2-nitrophenyl]methanol
CID 146342782
(5-acetamido-2-nitrophenyl)methyl acetate
CID 12004239
(5-methoxy-2-nitrophenyl)methyl (2R)-2-acetamido-3,3-dimethylbutanoate
CID 166335315
[2-(2-methylpropanoylamino)-3-nitrophenyl]methyl acetate
CID 171526483
(3,4-dinitrophenyl)methyl acetate
CID 152629976
[5-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-2-nitrophenyl]methyl benzoate
CID 11683438
2-nitro-1,4-bis(2,4,4-trimethylpentan-2-yloxy)benzene
CID 139627495
[2-nitro-4-(trifluoromethyl)phenyl]methyl acetate
CID 68825906
(3-methoxy-4-nitrophenyl)methyl acetate
CID 91727983
(3-methyl-4-nitrophenyl)methyl acetate
CID 70952756

Frequently Asked Questions

What is the IUPAC name of [5-[2,4-dimethyl-4-[4-(2-methylpropyl)triazol-1-yl]pentan-2-yl]oxy-2-nitrophenyl]methyl acetate;ethane?
The IUPAC name of [5-[2,4-dimethyl-4-[4-(2-methylpropyl)triazol-1-yl]pentan-2-yl]oxy-2-nitrophenyl]methyl acetate;ethane (CID 144731863) is [5-[2,4-dimethyl-4-[4-(2-methylpropyl)triazol-1-yl]pentan-2-yl]oxy-2-nitrophenyl]methyl acetate;ethane.
What is the SMILES notation for [5-[2,4-dimethyl-4-[4-(2-methylpropyl)triazol-1-yl]pentan-2-yl]oxy-2-nitrophenyl]methyl acetate;ethane?
The canonical SMILES for [5-[2,4-dimethyl-4-[4-(2-methylpropyl)triazol-1-yl]pentan-2-yl]oxy-2-nitrophenyl]methyl acetate;ethane is CC.CC.CC(=O)OCc1cc(OC(C)(C)CC(C)(C)n2cc(CC(C)C)nn2)ccc1[N+](=O)[O-].
What is the InChIKey of [5-[2,4-dimethyl-4-[4-(2-methylpropyl)triazol-1-yl]pentan-2-yl]oxy-2-nitrophenyl]methyl acetate;ethane?
The InChIKey is PQALICAOXFFAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O5.2C2H6/c1-15(2)10-18-12-25(24-23-18)21(4,5)14-22(6,7)31-19-8-9-20(26(28)29)17(11-19)13-30-16(3)27;2*1-2/h8-9,11-12,15H,10,13-14H2,1-7H3;2*1-2H3.
What are the key properties of [5-[2,4-dimethyl-4-[4-(2-methylpropyl)triazol-1-yl]pentan-2-yl]oxy-2-nitrophenyl]methyl acetate;ethane?
[5-[2,4-dimethyl-4-[4-(2-methylpropyl)triazol-1-yl]pentan-2-yl]oxy-2-nitrophenyl]methyl acetate;ethane has a molecular weight of 492.66 g/mol, XLogP of 6.48, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2,4-dimethyl-4-[4-(2-methylpropyl)triazol-1-yl]pentan-2-yl]oxy-2-nitrophenyl]methyl acetate;ethane is sourced from PubChem (CID 144731863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).