2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxyphosphoryl]methyl]pentanoic acid

C37H65N2O20P — CID 159675272

IUPAC2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxyphosphoryl]methyl]pentanoic acid
SMILESCCCC(CP(=O)(O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C37H65N2O20P/c1-2-4-34(37(40)41)32-60(46,47)59-30-29-58-28-27-57-26-25-56-24-23-55-22-21-54-20-19-53-18-17-52-16-15-51-14-13-50-12-11-49-10-9-48-8-3-5-33-6-7-35(38(42)43)31-36(33)39(44)45/h6-7,31,34H,2-5,8-30,32H2,1H3,(H,40,41)(H,46,47)
InChIKeyNVHZRXITRJEGSH-UHFFFAOYSA-N
MW888.89 g/mol
LogP3.32
Rot. Bonds45

About 2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxyphosphoryl]methyl]pentanoic acid

2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxyphosphoryl]methyl]pentanoic acid (PubChem CID 159675272) has the molecular formula C37H65N2O20P and a molecular weight of 888.89 g/mol. Its IUPAC name is 2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxyphosphoryl]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxyphosphoryl]methyl]pentanoic acid
PubChem CID159675272
Molecular FormulaC37H65N2O20P
Molecular Weight888.89 g/mol
Exact Mass888.39
IUPAC Name2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxyphosphoryl]methyl]pentanoic acid
SMILESCCCC(CP(=O)(O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C37H65N2O20P/c1-2-4-34(37(40)41)32-60(46,47)59-30-29-58-28-27-57-26-25-56-24-23-55-22-21-54-20-19-53-18-17-52-16-15-51-14-13-50-12-11-49-10-9-48-8-3-5-33-6-7-35(38(42)43)31-36(33)39(44)45/h6-7,31,34H,2-5,8-30,32H2,1H3,(H,40,41)(H,46,47)
InChIKeyNVHZRXITRJEGSH-UHFFFAOYSA-N
XLogP3.32
TPSA271.64 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds45
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.89
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

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

Analyze 2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxyphosphoryl]methyl]pentanoic acid with MolForge

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Related Compounds

1-[4-[4-(2,4-dinitrophenyl)butoxy]butyl]-2,4-dinitrobenzene
CID 140975215
2-[(2,4-dinitrophenyl)methylamino]pentanoic acid
CID 66220925
2-[(2-bromo-4-nitrophenyl)methyl]pentanoic acid
CID 61130078
5-(2,4-dinitrophenyl)pentan-1-ol
CID 86720802
3-(2,4-dinitrophenyl)propyl prop-2-enoate
CID 88710121
N-[(2,4-dinitrophenyl)methyl]pentan-2-amine
CID 66223912
(2R)-2-[(2,4-dinitrophenyl)methoxy]propanoic acid
CID 104875714
4-(2,4-dinitrophenyl)butan-2-ol
CID 66223081
(E)-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-fluorophenyl]but-3-en-2-one
CID 158637650
1-(3-chloropentyl)-2,4-dinitrobenzene
CID 66221149
4-(2,4-dinitrophenyl)butan-2-one
CID 66223072
1-(2,4-dinitrophenyl)-N-methylpentan-2-amine
CID 63199546

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxyphosphoryl]methyl]pentanoic acid?
The IUPAC name of 2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxyphosphoryl]methyl]pentanoic acid (CID 159675272) is 2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxyphosphoryl]methyl]pentanoic acid.
What is the SMILES notation for 2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxyphosphoryl]methyl]pentanoic acid?
The canonical SMILES for 2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxyphosphoryl]methyl]pentanoic acid is CCCC(CP(=O)(O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxyphosphoryl]methyl]pentanoic acid?
The InChIKey is NVHZRXITRJEGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H65N2O20P/c1-2-4-34(37(40)41)32-60(46,47)59-30-29-58-28-27-57-26-25-56-24-23-55-22-21-54-20-19-53-18-17-52-16-15-51-14-13-50-12-11-49-10-9-48-8-3-5-33-6-7-35(38(42)43)31-36(33)39(44)45/h6-7,31,34H,2-5,8-30,32H2,1H3,(H,40,41)(H,46,47).
What are the key properties of 2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxyphosphoryl]methyl]pentanoic acid?
2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxyphosphoryl]methyl]pentanoic acid has a molecular weight of 888.89 g/mol, XLogP of 3.32, 45 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxyphosphoryl]methyl]pentanoic acid is sourced from PubChem (CID 159675272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).