(2R,3R,4R)-2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxane-3,4-diol

C26H43N3O14 — CID 170424652

IUPAC(2R,3R,4R)-2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxane-3,4-diol
SMILESO=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCOCCOCCOC[C@H]2OCC[C@@H](O)[C@H]2O)c([N+](=O)[O-])c1
InChIInChI=1S/C26H43N3O14/c30-24-3-5-43-25(26(24)31)20-42-18-17-41-16-15-40-14-13-39-12-11-38-10-9-37-8-7-36-6-4-27-22-2-1-21(28(32)33)19-23(22)29(34)35/h1-2,19,24-27,30-31H,3-18,20H2/t24-,25-,26-/m1/s1
InChIKeyUOEJRBOAYCGDKR-TWJOJJKGSA-N
MW621.64 g/mol
LogP0.54
Rot. Bonds26

About (2R,3R,4R)-2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxane-3,4-diol

(2R,3R,4R)-2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxane-3,4-diol (PubChem CID 170424652) has the molecular formula C26H43N3O14 and a molecular weight of 621.64 g/mol. Its IUPAC name is (2R,3R,4R)-2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R)-2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxane-3,4-diol
PubChem CID170424652
Molecular FormulaC26H43N3O14
Molecular Weight621.64 g/mol
Exact Mass621.27
IUPAC Name(2R,3R,4R)-2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxane-3,4-diol
SMILESO=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCOCCOCCOC[C@H]2OCC[C@@H](O)[C@H]2O)c([N+](=O)[O-])c1
InChIInChI=1S/C26H43N3O14/c30-24-3-5-43-25(26(24)31)20-42-18-17-41-16-15-40-14-13-39-12-11-38-10-9-37-8-7-36-6-4-27-22-2-1-21(28(32)33)19-23(22)29(34)35/h1-2,19,24-27,30-31H,3-18,20H2/t24-,25-,26-/m1/s1
InChIKeyUOEJRBOAYCGDKR-TWJOJJKGSA-N
XLogP0.54
TPSA212.61 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.64
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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'}

Analyze (2R,3R,4R)-2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxane-3,4-diol with MolForge

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Related Compounds

5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxymethyl]oxane-3,4-diol
CID 167448143
N-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,4-dinitroaniline
CID 162495808
N-[2-[2-(dimethylamino)ethoxy]ethyl]-2,4-dinitroaniline
CID 103952478
2,4-dinitro-N-(2-prop-2-ynoxyethyl)aniline
CID 58078859
N-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecyl]-3-[3-[3-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecylamino]-3-oxopropoxy]-2-[[3-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecylamino]-3-oxopropoxy]methyl]-2-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide
CID 165180113
N,N'-bis[2-[2-[2-[2-[[(2R,3R,4R,5R)-5-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-3,4-dihydroxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]-5-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]-4,6-dihydroxynonanediamide
CID 174220344
2-(2,4-dinitroanilino)ethyl 2-bromopropanoate
CID 71406807
2-nitro-N-[2-[2-[2-(2-nitroanilino)ethoxy]ethoxy]ethyl]aniline
CID 19710464
4-[2-(2-hydroxyethoxy)ethylamino]-3-nitrobenzonitrile
CID 19828933
2-(2,4-dinitroanilino)ethylazanium
CID 7122512
5-bromo-2-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]aniline
CID 133389019
N-[2-[2-(tert-butylamino)ethoxy]ethyl]-2-(2,4-dinitroanilino)acetamide
CID 159150951

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R)-2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxane-3,4-diol (CID 170424652) is (2R,3R,4R)-2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R)-2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R)-2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxane-3,4-diol is O=[N+]([O-])c1ccc(NCCOCCOCCOCCOCCOCCOCCOC[C@H]2OCC[C@@H](O)[C@H]2O)c([N+](=O)[O-])c1.
What is the InChIKey of (2R,3R,4R)-2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxane-3,4-diol?
The InChIKey is UOEJRBOAYCGDKR-TWJOJJKGSA-N. The full InChI is InChI=1S/C26H43N3O14/c30-24-3-5-43-25(26(24)31)20-42-18-17-41-16-15-40-14-13-39-12-11-38-10-9-37-8-7-36-6-4-27-22-2-1-21(28(32)33)19-23(22)29(34)35/h1-2,19,24-27,30-31H,3-18,20H2/t24-,25-,26-/m1/s1.
What are the key properties of (2R,3R,4R)-2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxane-3,4-diol?
(2R,3R,4R)-2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxane-3,4-diol has a molecular weight of 621.64 g/mol, XLogP of 0.54, 26 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-2-[2-[2-[2-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]oxane-3,4-diol is sourced from PubChem (CID 170424652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).