2-[4-[4-(4-aminophenoxy)carbonyloxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl (4-nitrosophenyl) carbonate

C26H34N2O9 — CID 123951984

IUPAC2-[4-[4-(4-aminophenoxy)carbonyloxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl (4-nitrosophenyl) carbonate
SMILESCC(C)(CCOC(=O)Oc1ccc(N)cc1)OCCC(C)(C)OCCOC(=O)Oc1ccc(N=O)cc1
InChIInChI=1S/C26H34N2O9/c1-25(2,13-15-32-23(29)36-21-9-5-19(27)6-10-21)34-16-14-26(3,4)35-18-17-33-24(30)37-22-11-7-20(28-31)8-12-22/h5-12H,13-18,27H2,1-4H3
InChIKeyCPCLPLLYSWKFFH-UHFFFAOYSA-N
MW518.56 g/mol
LogP5.77
Rot. Bonds14

About 2-[4-[4-(4-aminophenoxy)carbonyloxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl (4-nitrosophenyl) carbonate

2-[4-[4-(4-aminophenoxy)carbonyloxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl (4-nitrosophenyl) carbonate (PubChem CID 123951984) has the molecular formula C26H34N2O9 and a molecular weight of 518.56 g/mol. Its IUPAC name is 2-[4-[4-(4-aminophenoxy)carbonyloxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl (4-nitrosophenyl) carbonate.

Molecular Properties

Compound Name2-[4-[4-(4-aminophenoxy)carbonyloxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl (4-nitrosophenyl) carbonate
PubChem CID123951984
Molecular FormulaC26H34N2O9
Molecular Weight518.56 g/mol
Exact Mass518.23
IUPAC Name2-[4-[4-(4-aminophenoxy)carbonyloxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl (4-nitrosophenyl) carbonate
SMILESCC(C)(CCOC(=O)Oc1ccc(N)cc1)OCCC(C)(C)OCCOC(=O)Oc1ccc(N=O)cc1
InChIInChI=1S/C26H34N2O9/c1-25(2,13-15-32-23(29)36-21-9-5-19(27)6-10-21)34-16-14-26(3,4)35-18-17-33-24(30)37-22-11-7-20(28-31)8-12-22/h5-12H,13-18,27H2,1-4H3
InChIKeyCPCLPLLYSWKFFH-UHFFFAOYSA-N
XLogP5.77
TPSA144.97 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500518.56
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze 2-[4-[4-(4-aminophenoxy)carbonyloxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl (4-nitrosophenyl) carbonate with MolForge

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Related Compounds

2-[2-amino-4-[2-methyl-4-(4-nitrophenoxy)carbonyloxybutan-2-yl]oxybutan-2-yl]oxyethyl (4-nitrophenyl) carbonate
CID 166786823
(4-aminophenyl) decyl carbonate
CID 139745082
(4-nitrosophenyl) (1,1,1-trifluoro-2-methylpropan-2-yl) carbonate
CID 88934920
4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyaniline
CID 126498667
(3-methyl-2H-benzotriazol-1-yl) 2-[2-methyl-4-[2-methyl-4-[(3-methyl-2H-benzotriazol-1-yl)oxycarbonyloxy]butan-2-yl]oxybutan-2-yl]oxyethyl carbonate
CID 123773137
(4-aminophenyl) 2-(disulfanyl)ethyl carbonate;(2,5-dioxopyrrolidin-1-yl) 4-methyl-4-(3-methylbutoxy)pentanoate
CID 145275318
(4-aminophenyl) acetate;nitrous acid
CID 174579192
(4-nitrosophenyl) carbonochloridate
CID 87075345
2-[(2R)-2-(4-aminophenoxy)propanoyl]oxyethyl (2R)-2-(4-aminophenoxy)propanoate
CID 124562471
(3-methoxy-3-methylbutyl) 2-(4-aminophenyl)-2-methylpropanoate
CID 106665941
4-(2-propoxyethoxycarbonyloxy)benzoic acid
CID 170391078
(4-methylphenyl) 2-sulfanylethyl carbonate
CID 166767633

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-aminophenoxy)carbonyloxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl (4-nitrosophenyl) carbonate?
The IUPAC name of 2-[4-[4-(4-aminophenoxy)carbonyloxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl (4-nitrosophenyl) carbonate (CID 123951984) is 2-[4-[4-(4-aminophenoxy)carbonyloxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl (4-nitrosophenyl) carbonate.
What is the SMILES notation for 2-[4-[4-(4-aminophenoxy)carbonyloxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl (4-nitrosophenyl) carbonate?
The canonical SMILES for 2-[4-[4-(4-aminophenoxy)carbonyloxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl (4-nitrosophenyl) carbonate is CC(C)(CCOC(=O)Oc1ccc(N)cc1)OCCC(C)(C)OCCOC(=O)Oc1ccc(N=O)cc1.
What is the InChIKey of 2-[4-[4-(4-aminophenoxy)carbonyloxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl (4-nitrosophenyl) carbonate?
The InChIKey is CPCLPLLYSWKFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O9/c1-25(2,13-15-32-23(29)36-21-9-5-19(27)6-10-21)34-16-14-26(3,4)35-18-17-33-24(30)37-22-11-7-20(28-31)8-12-22/h5-12H,13-18,27H2,1-4H3.
What are the key properties of 2-[4-[4-(4-aminophenoxy)carbonyloxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl (4-nitrosophenyl) carbonate?
2-[4-[4-(4-aminophenoxy)carbonyloxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl (4-nitrosophenyl) carbonate has a molecular weight of 518.56 g/mol, XLogP of 5.77, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-aminophenoxy)carbonyloxy-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl (4-nitrosophenyl) carbonate is sourced from PubChem (CID 123951984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).