1-(2-nitrophenyl)propyl 3-[2-(2-ethoxyethoxy)ethoxy]propanoate

C18H27NO7 — CID 130286400

IUPAC1-(2-nitrophenyl)propyl 3-[2-(2-ethoxyethoxy)ethoxy]propanoate
SMILESCCOCCOCCOCCC(=O)OC(CC)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H27NO7/c1-3-17(15-7-5-6-8-16(15)19(21)22)26-18(20)9-10-24-13-14-25-12-11-23-4-2/h5-8,17H,3-4,9-14H2,1-2H3
InChIKeyKQVCRWHSGNURQI-UHFFFAOYSA-N
MW369.41 g/mol
LogP3.05
Rot. Bonds14

About 1-(2-nitrophenyl)propyl 3-[2-(2-ethoxyethoxy)ethoxy]propanoate

1-(2-nitrophenyl)propyl 3-[2-(2-ethoxyethoxy)ethoxy]propanoate (PubChem CID 130286400) has the molecular formula C18H27NO7 and a molecular weight of 369.41 g/mol. Its IUPAC name is 1-(2-nitrophenyl)propyl 3-[2-(2-ethoxyethoxy)ethoxy]propanoate.

Molecular Properties

Compound Name1-(2-nitrophenyl)propyl 3-[2-(2-ethoxyethoxy)ethoxy]propanoate
PubChem CID130286400
Molecular FormulaC18H27NO7
Molecular Weight369.41 g/mol
Exact Mass369.18
IUPAC Name1-(2-nitrophenyl)propyl 3-[2-(2-ethoxyethoxy)ethoxy]propanoate
SMILESCCOCCOCCOCCC(=O)OC(CC)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H27NO7/c1-3-17(15-7-5-6-8-16(15)19(21)22)26-18(20)9-10-24-13-14-25-12-11-23-4-2/h5-8,17H,3-4,9-14H2,1-2H3
InChIKeyKQVCRWHSGNURQI-UHFFFAOYSA-N
XLogP3.05
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

[3-(diethylaminoperoxy)-1-(2-nitrophenyl)heptyl] 3-[2-(2-propoxyethoxy)ethoxy]propanoate
CID 155634644
ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
CID 171217838
1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-nitrobenzene
CID 15105139
1-(2-ethoxyethoxy)-2-nitrobenzene
CID 23347822
(2S)-2-(2-nitrophenyl)butanoic acid
CID 93333341
ethyl 2-chloro-2-(2-nitrophenyl)acetate
CID 104574680
2-[(R)-hydroxy-(2-nitrophenyl)methyl]pent-1-en-3-one
CID 10988217
(S)-diethoxyphosphoryl-(2-nitrophenyl)methanol
CID 2313635
1-nitro-2-[8-[6-(2-nitrophenyl)octoxy]octan-3-yl]benzene
CID 174874233
ethyl 6-hydroxy-6-(2-nitrophenyl)hexanoate
CID 102091501
3-ethoxy-N'-[2-(2-nitrophenoxy)acetyl]propanehydrazide
CID 17357929
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)propyl 3-[2-(2-ethoxyethoxy)ethoxy]propanoate?
The IUPAC name of 1-(2-nitrophenyl)propyl 3-[2-(2-ethoxyethoxy)ethoxy]propanoate (CID 130286400) is 1-(2-nitrophenyl)propyl 3-[2-(2-ethoxyethoxy)ethoxy]propanoate.
What is the SMILES notation for 1-(2-nitrophenyl)propyl 3-[2-(2-ethoxyethoxy)ethoxy]propanoate?
The canonical SMILES for 1-(2-nitrophenyl)propyl 3-[2-(2-ethoxyethoxy)ethoxy]propanoate is CCOCCOCCOCCC(=O)OC(CC)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-nitrophenyl)propyl 3-[2-(2-ethoxyethoxy)ethoxy]propanoate?
The InChIKey is KQVCRWHSGNURQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO7/c1-3-17(15-7-5-6-8-16(15)19(21)22)26-18(20)9-10-24-13-14-25-12-11-23-4-2/h5-8,17H,3-4,9-14H2,1-2H3.
What are the key properties of 1-(2-nitrophenyl)propyl 3-[2-(2-ethoxyethoxy)ethoxy]propanoate?
1-(2-nitrophenyl)propyl 3-[2-(2-ethoxyethoxy)ethoxy]propanoate has a molecular weight of 369.41 g/mol, XLogP of 3.05, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)propyl 3-[2-(2-ethoxyethoxy)ethoxy]propanoate is sourced from PubChem (CID 130286400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).