2-hydroxyhexadecyl (4-nitrophenyl) hydrogen phosphate

C22H38NO7P — CID 15851495

IUPAC2-hydroxyhexadecyl (4-nitrophenyl) hydrogen phosphate
SMILESCCCCCCCCCCCCCCC(O)COP(=O)(O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H38NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21(24)19-29-31(27,28)30-22-17-15-20(16-18-22)23(25)26/h15-18,21,24H,2-14,19H2,1H3,(H,27,28)
InChIKeyUCLFBDUQURMOPC-UHFFFAOYSA-N
MW459.52 g/mol
LogP6.54
Rot. Bonds19

About 2-hydroxyhexadecyl (4-nitrophenyl) hydrogen phosphate

2-hydroxyhexadecyl (4-nitrophenyl) hydrogen phosphate (PubChem CID 15851495) has the molecular formula C22H38NO7P and a molecular weight of 459.52 g/mol. Its IUPAC name is 2-hydroxyhexadecyl (4-nitrophenyl) hydrogen phosphate.

Molecular Properties

Compound Name2-hydroxyhexadecyl (4-nitrophenyl) hydrogen phosphate
PubChem CID15851495
Molecular FormulaC22H38NO7P
Molecular Weight459.52 g/mol
Exact Mass459.24
IUPAC Name2-hydroxyhexadecyl (4-nitrophenyl) hydrogen phosphate
SMILESCCCCCCCCCCCCCCC(O)COP(=O)(O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H38NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21(24)19-29-31(27,28)30-22-17-15-20(16-18-22)23(25)26/h15-18,21,24H,2-14,19H2,1H3,(H,27,28)
InChIKeyUCLFBDUQURMOPC-UHFFFAOYSA-N
XLogP6.54
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

didecyl (4-nitrophenyl) phosphate
CID 71347067
(4-nitrophenyl) 2-propyloctanoate
CID 151106755
[2-hydroxy-4-(4-nitrophenoxy)butyl] octadecanoate
CID 69052607
1-[butyl(propoxy)phosphoryl]oxy-4-nitrobenzene
CID 91735345
(4-nitrophenyl) tetratriacontan-17-yl carbonate
CID 58391317
1-nitro-4-octadecoxybenzene
CID 4258205
methyl 2-(4-nitrophenoxy)dodecanoate
CID 67897730
methyl (4-nitrophenyl) 3-nonoxypropyl phosphate
CID 130187496
N-butyl-N-[(dibutylamino)-(4-nitrophenoxy)phosphoryl]butan-1-amine
CID 24887656
bis(4-nitrophenyl) (1-octadecoxy-3-phenoxypropan-2-yl) phosphate
CID 163260181
azane;(4-nitrophenyl) phenyl hydrogen phosphate
CID 154734089
(2R)-2-(4-nitrophenoxy)tetradecanehydrazide
CID 95240315

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyhexadecyl (4-nitrophenyl) hydrogen phosphate?
The IUPAC name of 2-hydroxyhexadecyl (4-nitrophenyl) hydrogen phosphate (CID 15851495) is 2-hydroxyhexadecyl (4-nitrophenyl) hydrogen phosphate.
What is the SMILES notation for 2-hydroxyhexadecyl (4-nitrophenyl) hydrogen phosphate?
The canonical SMILES for 2-hydroxyhexadecyl (4-nitrophenyl) hydrogen phosphate is CCCCCCCCCCCCCCC(O)COP(=O)(O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-hydroxyhexadecyl (4-nitrophenyl) hydrogen phosphate?
The InChIKey is UCLFBDUQURMOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21(24)19-29-31(27,28)30-22-17-15-20(16-18-22)23(25)26/h15-18,21,24H,2-14,19H2,1H3,(H,27,28).
What are the key properties of 2-hydroxyhexadecyl (4-nitrophenyl) hydrogen phosphate?
2-hydroxyhexadecyl (4-nitrophenyl) hydrogen phosphate has a molecular weight of 459.52 g/mol, XLogP of 6.54, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyhexadecyl (4-nitrophenyl) hydrogen phosphate is sourced from PubChem (CID 15851495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).