didecyl (4-nitrophenyl) phosphate

C26H46NO6P — CID 71347067

IUPACdidecyl (4-nitrophenyl) phosphate
SMILESCCCCCCCCCCOP(=O)(OCCCCCCCCCC)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H46NO6P/c1-3-5-7-9-11-13-15-17-23-31-34(30,32-24-18-16-14-12-10-8-6-4-2)33-26-21-19-25(20-22-26)27(28)29/h19-22H,3-18,23-24H2,1-2H3
InChIKeyGOVBSCLWGZFXEM-UHFFFAOYSA-N
MW499.63 g/mol
LogP9.40
Rot. Bonds23

About didecyl (4-nitrophenyl) phosphate

didecyl (4-nitrophenyl) phosphate (PubChem CID 71347067) has the molecular formula C26H46NO6P and a molecular weight of 499.63 g/mol. Its IUPAC name is didecyl (4-nitrophenyl) phosphate.

Molecular Properties

Compound Namedidecyl (4-nitrophenyl) phosphate
PubChem CID71347067
Molecular FormulaC26H46NO6P
Molecular Weight499.63 g/mol
Exact Mass499.31
IUPAC Namedidecyl (4-nitrophenyl) phosphate
SMILESCCCCCCCCCCOP(=O)(OCCCCCCCCCC)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H46NO6P/c1-3-5-7-9-11-13-15-17-23-31-34(30,32-24-18-16-14-12-10-8-6-4-2)33-26-21-19-25(20-22-26)27(28)29/h19-22H,3-18,23-24H2,1-2H3
InChIKeyGOVBSCLWGZFXEM-UHFFFAOYSA-N
XLogP9.40
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.63
LogP ≤ 59.40
H-Bond Donors ≤ 50
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'}

Analyze didecyl (4-nitrophenyl) phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (4-nitrophenyl) 3-nonoxypropyl phosphate
CID 130187496
didodecyl (4-methylphenyl) phosphate
CID 22637276
1-nitro-4-octadecoxybenzene
CID 4258205
6-bis(4-nitrophenoxy)phosphoryloxyhexanoic acid
CID 101050771
heptyl pentyl phenyl phosphate
CID 21454681
(4-nitrophenoxy)-octoxy-phenyl-sulfanylidene-λ5-phosphane
CID 71409695
1-[butyl(propoxy)phosphoryl]oxy-4-nitrobenzene
CID 91735345
hexyl diphenyl phosphate
CID 13389453
1-[ethyl(propoxy)phosphoryl]oxy-4-nitrobenzene
CID 23274934
bis(4-nitrophenyl) (1-octadecoxy-3-phenoxypropan-2-yl) phosphate
CID 163260181
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
propan-2-yl 2-[[hexoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 174991134

Frequently Asked Questions

What is the IUPAC name of didecyl (4-nitrophenyl) phosphate?
The IUPAC name of didecyl (4-nitrophenyl) phosphate (CID 71347067) is didecyl (4-nitrophenyl) phosphate.
What is the SMILES notation for didecyl (4-nitrophenyl) phosphate?
The canonical SMILES for didecyl (4-nitrophenyl) phosphate is CCCCCCCCCCOP(=O)(OCCCCCCCCCC)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of didecyl (4-nitrophenyl) phosphate?
The InChIKey is GOVBSCLWGZFXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46NO6P/c1-3-5-7-9-11-13-15-17-23-31-34(30,32-24-18-16-14-12-10-8-6-4-2)33-26-21-19-25(20-22-26)27(28)29/h19-22H,3-18,23-24H2,1-2H3.
What are the key properties of didecyl (4-nitrophenyl) phosphate?
didecyl (4-nitrophenyl) phosphate has a molecular weight of 499.63 g/mol, XLogP of 9.40, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for didecyl (4-nitrophenyl) phosphate is sourced from PubChem (CID 71347067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).