[3-(diethylaminoperoxy)-1-(2-nitrophenyl)heptyl] 3-[2-(2-propoxyethoxy)ethoxy]propanoate

C27H46N2O9 — CID 155634644

IUPAC[3-(diethylaminoperoxy)-1-(2-nitrophenyl)heptyl] 3-[2-(2-propoxyethoxy)ethoxy]propanoate
SMILESCCCCC(CC(OC(=O)CCOCCOCCOCCC)c1ccccc1[N+](=O)[O-])OON(CC)CC
InChIInChI=1S/C27H46N2O9/c1-5-9-12-23(37-38-28(7-3)8-4)22-26(24-13-10-11-14-25(24)29(31)32)36-27(30)15-17-34-19-21-35-20-18-33-16-6-2/h10-11,13-14,23,26H,5-9,12,15-22H2,1-4H3
InChIKeyATGGAUFJNIQYAZ-UHFFFAOYSA-N
MW542.67 g/mol
LogP5.18
Rot. Bonds24

About [3-(diethylaminoperoxy)-1-(2-nitrophenyl)heptyl] 3-[2-(2-propoxyethoxy)ethoxy]propanoate

[3-(diethylaminoperoxy)-1-(2-nitrophenyl)heptyl] 3-[2-(2-propoxyethoxy)ethoxy]propanoate (PubChem CID 155634644) has the molecular formula C27H46N2O9 and a molecular weight of 542.67 g/mol. Its IUPAC name is [3-(diethylaminoperoxy)-1-(2-nitrophenyl)heptyl] 3-[2-(2-propoxyethoxy)ethoxy]propanoate.

Molecular Properties

Compound Name[3-(diethylaminoperoxy)-1-(2-nitrophenyl)heptyl] 3-[2-(2-propoxyethoxy)ethoxy]propanoate
PubChem CID155634644
Molecular FormulaC27H46N2O9
Molecular Weight542.67 g/mol
Exact Mass542.32
IUPAC Name[3-(diethylaminoperoxy)-1-(2-nitrophenyl)heptyl] 3-[2-(2-propoxyethoxy)ethoxy]propanoate
SMILESCCCCC(CC(OC(=O)CCOCCOCCOCCC)c1ccccc1[N+](=O)[O-])OON(CC)CC
InChIInChI=1S/C27H46N2O9/c1-5-9-12-23(37-38-28(7-3)8-4)22-26(24-13-10-11-14-25(24)29(31)32)36-27(30)15-17-34-19-21-35-20-18-33-16-6-2/h10-11,13-14,23,26H,5-9,12,15-22H2,1-4H3
InChIKeyATGGAUFJNIQYAZ-UHFFFAOYSA-N
XLogP5.18
TPSA118.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.67
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-(2-nitrophenyl)propyl 3-[2-(2-ethoxyethoxy)ethoxy]propanoate
CID 130286400
(1R)-1-(2-nitrophenyl)pentan-1-ol
CID 129395875
bis[1-(2-nitrophenyl)ethyl] 2-pentylpropanedioate
CID 87546661
3-butoxy-3-(2-nitrophenyl)propan-1-ol
CID 67900495
2-[butyl(ethyl)amino]-2-(2-nitrophenyl)acetic acid
CID 84749136
1-nitro-2-[8-[6-(2-nitrophenyl)octoxy]octan-3-yl]benzene
CID 174874233
1-(2-nitrophenyl)ethyl 11-aminoundecanoate
CID 67761867
[2-[(2-methylpropan-2-yl)oxy]-1-(2-nitrophenyl)-2-oxoethyl] 4-[[2-[(2-methylpropan-2-yl)oxy]-1-(2-nitrophenyl)-2-oxoethyl]amino]butanoate
CID 118380469
[1-(2-nitrophenyl)-2-oxopropyl] 3-oxobutanoate
CID 174776740
ethyl 6-hydroxy-6-(2-nitrophenyl)hexanoate
CID 102091501
1-icosan-8-yl-2-nitrobenzene
CID 175494481
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580

Frequently Asked Questions

What is the IUPAC name of [3-(diethylaminoperoxy)-1-(2-nitrophenyl)heptyl] 3-[2-(2-propoxyethoxy)ethoxy]propanoate?
The IUPAC name of [3-(diethylaminoperoxy)-1-(2-nitrophenyl)heptyl] 3-[2-(2-propoxyethoxy)ethoxy]propanoate (CID 155634644) is [3-(diethylaminoperoxy)-1-(2-nitrophenyl)heptyl] 3-[2-(2-propoxyethoxy)ethoxy]propanoate.
What is the SMILES notation for [3-(diethylaminoperoxy)-1-(2-nitrophenyl)heptyl] 3-[2-(2-propoxyethoxy)ethoxy]propanoate?
The canonical SMILES for [3-(diethylaminoperoxy)-1-(2-nitrophenyl)heptyl] 3-[2-(2-propoxyethoxy)ethoxy]propanoate is CCCCC(CC(OC(=O)CCOCCOCCOCCC)c1ccccc1[N+](=O)[O-])OON(CC)CC.
What is the InChIKey of [3-(diethylaminoperoxy)-1-(2-nitrophenyl)heptyl] 3-[2-(2-propoxyethoxy)ethoxy]propanoate?
The InChIKey is ATGGAUFJNIQYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N2O9/c1-5-9-12-23(37-38-28(7-3)8-4)22-26(24-13-10-11-14-25(24)29(31)32)36-27(30)15-17-34-19-21-35-20-18-33-16-6-2/h10-11,13-14,23,26H,5-9,12,15-22H2,1-4H3.
What are the key properties of [3-(diethylaminoperoxy)-1-(2-nitrophenyl)heptyl] 3-[2-(2-propoxyethoxy)ethoxy]propanoate?
[3-(diethylaminoperoxy)-1-(2-nitrophenyl)heptyl] 3-[2-(2-propoxyethoxy)ethoxy]propanoate has a molecular weight of 542.67 g/mol, XLogP of 5.18, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(diethylaminoperoxy)-1-(2-nitrophenyl)heptyl] 3-[2-(2-propoxyethoxy)ethoxy]propanoate is sourced from PubChem (CID 155634644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).