bis(4-nitrophenyl) (1-octadecoxy-3-phenoxypropan-2-yl) phosphate

C39H55N2O10P — CID 163260181

IUPACbis(4-nitrophenyl) (1-octadecoxy-3-phenoxypropan-2-yl) phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(COc1ccccc1)OP(=O)(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C39H55N2O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31-47-32-39(33-48-36-21-18-17-19-22-36)51-52(46,49-37-27-23-34(24-28-37)40(42)43)50-38-29-25-35(26-30-38)41(44)45/h17-19,21-30,39H,2-16,20,31-33H2,1H3
InChIKeyQJWKVZPKGFVAED-UHFFFAOYSA-N
MW742.85 g/mol
LogP11.81
Rot. Bonds30

About bis(4-nitrophenyl) (1-octadecoxy-3-phenoxypropan-2-yl) phosphate

bis(4-nitrophenyl) (1-octadecoxy-3-phenoxypropan-2-yl) phosphate (PubChem CID 163260181) has the molecular formula C39H55N2O10P and a molecular weight of 742.85 g/mol. Its IUPAC name is bis(4-nitrophenyl) (1-octadecoxy-3-phenoxypropan-2-yl) phosphate.

Molecular Properties

Compound Namebis(4-nitrophenyl) (1-octadecoxy-3-phenoxypropan-2-yl) phosphate
PubChem CID163260181
Molecular FormulaC39H55N2O10P
Molecular Weight742.85 g/mol
Exact Mass742.36
IUPAC Namebis(4-nitrophenyl) (1-octadecoxy-3-phenoxypropan-2-yl) phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(COc1ccccc1)OP(=O)(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C39H55N2O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31-47-32-39(33-48-36-21-18-17-19-22-36)51-52(46,49-37-27-23-34(24-28-37)40(42)43)50-38-29-25-35(26-30-38)41(44)45/h17-19,21-30,39H,2-16,20,31-33H2,1H3
InChIKeyQJWKVZPKGFVAED-UHFFFAOYSA-N
XLogP11.81
TPSA149.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.85
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 bis(4-nitrophenyl) (1-octadecoxy-3-phenoxypropan-2-yl) 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

didecyl (4-nitrophenyl) phosphate
CID 71347067
1-nitro-4-octadecoxybenzene
CID 4258205
methyl (4-nitrophenyl) 3-nonoxypropyl phosphate
CID 130187496
(4-nitrophenyl) phenyl propan-2-yl phosphate
CID 11393558
(3-octadecoxy-2-phenylmethoxypropyl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175315195
1-[chloro(methyl)phosphoryl]oxy-4-nitrobenzene;(2S)-3-hexadecoxy-2-phenylmethoxypropan-1-ol;[(2R)-3-hexadecoxy-2-phenylmethoxypropyl] bis(4-nitrophenyl) phosphate;4-nitrophenol
CID 163693864
hexadecyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835415
(4-nitrophenoxy)-octoxy-phenyl-sulfanylidene-λ5-phosphane
CID 71409695
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
1-hexoxyethyl (4-methylphenyl) phenyl phosphate
CID 126569405
formic acid;1-hexoxy-4-nitrobenzene
CID 171658812
heptyl pentyl phenyl phosphate
CID 21454681

Frequently Asked Questions

What is the IUPAC name of bis(4-nitrophenyl) (1-octadecoxy-3-phenoxypropan-2-yl) phosphate?
The IUPAC name of bis(4-nitrophenyl) (1-octadecoxy-3-phenoxypropan-2-yl) phosphate (CID 163260181) is bis(4-nitrophenyl) (1-octadecoxy-3-phenoxypropan-2-yl) phosphate.
What is the SMILES notation for bis(4-nitrophenyl) (1-octadecoxy-3-phenoxypropan-2-yl) phosphate?
The canonical SMILES for bis(4-nitrophenyl) (1-octadecoxy-3-phenoxypropan-2-yl) phosphate is CCCCCCCCCCCCCCCCCCOCC(COc1ccccc1)OP(=O)(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of bis(4-nitrophenyl) (1-octadecoxy-3-phenoxypropan-2-yl) phosphate?
The InChIKey is QJWKVZPKGFVAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55N2O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31-47-32-39(33-48-36-21-18-17-19-22-36)51-52(46,49-37-27-23-34(24-28-37)40(42)43)50-38-29-25-35(26-30-38)41(44)45/h17-19,21-30,39H,2-16,20,31-33H2,1H3.
What are the key properties of bis(4-nitrophenyl) (1-octadecoxy-3-phenoxypropan-2-yl) phosphate?
bis(4-nitrophenyl) (1-octadecoxy-3-phenoxypropan-2-yl) phosphate has a molecular weight of 742.85 g/mol, XLogP of 11.81, 30 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-nitrophenyl) (1-octadecoxy-3-phenoxypropan-2-yl) phosphate is sourced from PubChem (CID 163260181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).