(4-nitrophenyl) 2-[2-[2-[2,3-bis[2-[2-[2-(4-nitrophenoxy)-2-oxoethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]acetate

C39H47N3O21 — CID 167312785

IUPAC(4-nitrophenyl) 2-[2-[2-[2,3-bis[2-[2-[2-(4-nitrophenoxy)-2-oxoethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]acetate
SMILESO=C(COCCOCCOCC(COCCOCCOCC(=O)Oc1ccc([N+](=O)[O-])cc1)OCCOCCOCC(=O)Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C39H47N3O21/c43-37(61-33-7-1-30(2-8-33)40(46)47)27-57-20-15-52-13-18-55-25-36(60-24-23-54-17-22-59-29-39(45)63-35-11-5-32(6-12-35)42(50)51)26-56-19-14-53-16-21-58-28-38(44)62-34-9-3-31(4-10-34)41(48)49/h1-12,36H,13-29H2
InChIKeyWJUCWQLSQMJFGF-UHFFFAOYSA-N
MW893.80 g/mol
LogP3.05
Rot. Bonds35

About (4-nitrophenyl) 2-[2-[2-[2,3-bis[2-[2-[2-(4-nitrophenoxy)-2-oxoethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]acetate

(4-nitrophenyl) 2-[2-[2-[2,3-bis[2-[2-[2-(4-nitrophenoxy)-2-oxoethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]acetate (PubChem CID 167312785) has the molecular formula C39H47N3O21 and a molecular weight of 893.80 g/mol. Its IUPAC name is (4-nitrophenyl) 2-[2-[2-[2,3-bis[2-[2-[2-(4-nitrophenoxy)-2-oxoethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]acetate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-[2-[2-[2,3-bis[2-[2-[2-(4-nitrophenoxy)-2-oxoethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]acetate
PubChem CID167312785
Molecular FormulaC39H47N3O21
Molecular Weight893.80 g/mol
Exact Mass893.27
IUPAC Name(4-nitrophenyl) 2-[2-[2-[2,3-bis[2-[2-[2-(4-nitrophenoxy)-2-oxoethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]acetate
SMILESO=C(COCCOCCOCC(COCCOCCOCC(=O)Oc1ccc([N+](=O)[O-])cc1)OCCOCCOCC(=O)Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C39H47N3O21/c43-37(61-33-7-1-30(2-8-33)40(46)47)27-57-20-15-52-13-18-55-25-36(60-24-23-54-17-22-59-29-39(45)63-35-11-5-32(6-12-35)42(50)51)26-56-19-14-53-16-21-58-28-38(44)62-34-9-3-31(4-10-34)41(48)49/h1-12,36H,13-29H2
InChIKeyWJUCWQLSQMJFGF-UHFFFAOYSA-N
XLogP3.05
TPSA291.39 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds35
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.80
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2,3-dihexoxypropyl (4-nitrophenyl) carbonate
CID 155782361
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
CID 174317395
CID 174317395
[2-(4-nitrophenoxy)-2-oxoethyl] 2-(4-nitrophenyl)acetate
CID 175037095
(4-butan-2-ylphenyl) 2-(4-nitrophenoxy)acetate
CID 5118390
(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
CID 14661644
2-(2-carbamoyloxyethoxy)ethyl (4-nitrophenyl) carbonate
CID 123633058
1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 13072768
(4-nitrophenyl) 2-cyanoacetate
CID 12861984
3-O-(4-nitrophenyl) 1-O-(4-nitrosophenyl) propanedioate
CID 88551647
(4-nitrophenyl) hexacosanoate
CID 10907416
bis(4-nitrophenyl) hexanedioate;ethanamine;ethane
CID 145050607

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-[2-[2-[2,3-bis[2-[2-[2-(4-nitrophenoxy)-2-oxoethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]acetate?
The IUPAC name of (4-nitrophenyl) 2-[2-[2-[2,3-bis[2-[2-[2-(4-nitrophenoxy)-2-oxoethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]acetate (CID 167312785) is (4-nitrophenyl) 2-[2-[2-[2,3-bis[2-[2-[2-(4-nitrophenoxy)-2-oxoethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]acetate.
What is the SMILES notation for (4-nitrophenyl) 2-[2-[2-[2,3-bis[2-[2-[2-(4-nitrophenoxy)-2-oxoethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]acetate?
The canonical SMILES for (4-nitrophenyl) 2-[2-[2-[2,3-bis[2-[2-[2-(4-nitrophenoxy)-2-oxoethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]acetate is O=C(COCCOCCOCC(COCCOCCOCC(=O)Oc1ccc([N+](=O)[O-])cc1)OCCOCCOCC(=O)Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 2-[2-[2-[2,3-bis[2-[2-[2-(4-nitrophenoxy)-2-oxoethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]acetate?
The InChIKey is WJUCWQLSQMJFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N3O21/c43-37(61-33-7-1-30(2-8-33)40(46)47)27-57-20-15-52-13-18-55-25-36(60-24-23-54-17-22-59-29-39(45)63-35-11-5-32(6-12-35)42(50)51)26-56-19-14-53-16-21-58-28-38(44)62-34-9-3-31(4-10-34)41(48)49/h1-12,36H,13-29H2.
What are the key properties of (4-nitrophenyl) 2-[2-[2-[2,3-bis[2-[2-[2-(4-nitrophenoxy)-2-oxoethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]acetate?
(4-nitrophenyl) 2-[2-[2-[2,3-bis[2-[2-[2-(4-nitrophenoxy)-2-oxoethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]acetate has a molecular weight of 893.80 g/mol, XLogP of 3.05, 35 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-[2-[2-[2,3-bis[2-[2-[2-(4-nitrophenoxy)-2-oxoethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]acetate is sourced from PubChem (CID 167312785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).