(3-octadecoxy-2-phenylmethoxypropyl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate

C43H63N2O9P — CID 175315195

IUPAC(3-octadecoxy-2-phenylmethoxypropyl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
SMILESCCCCCCCCCCCCCCCCCCOCC(COC(=O)C(C)NP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)OCc1ccccc1
InChIInChI=1S/C43H63N2O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-33-50-35-42(51-34-38-25-20-18-21-26-38)36-52-43(46)37(2)44-55(49,53-40-27-22-19-23-28-40)54-41-31-29-39(30-32-41)45(47)48/h18-23,25-32,37,42H,3-17,24,33-36H2,1-2H3,(H,44,49)
InChIKeyCBPRQZCKTOXRKS-UHFFFAOYSA-N
MW782.96 g/mol
LogP11.55
Rot. Bonds32

About (3-octadecoxy-2-phenylmethoxypropyl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate

(3-octadecoxy-2-phenylmethoxypropyl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate (PubChem CID 175315195) has the molecular formula C43H63N2O9P and a molecular weight of 782.96 g/mol. Its IUPAC name is (3-octadecoxy-2-phenylmethoxypropyl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name(3-octadecoxy-2-phenylmethoxypropyl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
PubChem CID175315195
Molecular FormulaC43H63N2O9P
Molecular Weight782.96 g/mol
Exact Mass782.43
IUPAC Name(3-octadecoxy-2-phenylmethoxypropyl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
SMILESCCCCCCCCCCCCCCCCCCOCC(COC(=O)C(C)NP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)OCc1ccccc1
InChIInChI=1S/C43H63N2O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-33-50-35-42(51-34-38-25-20-18-21-26-38)36-52-43(46)37(2)44-55(49,53-40-27-22-19-23-28-40)54-41-31-29-39(30-32-41)45(47)48/h18-23,25-32,37,42H,3-17,24,33-36H2,1-2H3,(H,44,49)
InChIKeyCBPRQZCKTOXRKS-UHFFFAOYSA-N
XLogP11.55
TPSA135.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.96
LogP ≤ 511.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 (3-octadecoxy-2-phenylmethoxypropyl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate 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

hexadecyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835415
propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175306102
2-ethylbutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 121304098
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
3-methoxypropyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835242
propan-2-yl 2-[[hexoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 174991134
3,3-dimethylbutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 86711792
2-(dimethylamino)ethyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175315294
decyl (2S)-2-[[[(2S)-1-decoxy-1-oxopropan-2-yl]oxy-(4-nitrophenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 168741384
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 166731814
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 121344289
bis(4-nitrophenyl) (1-octadecoxy-3-phenoxypropan-2-yl) phosphate
CID 163260181

Frequently Asked Questions

What is the IUPAC name of (3-octadecoxy-2-phenylmethoxypropyl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of (3-octadecoxy-2-phenylmethoxypropyl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate (CID 175315195) is (3-octadecoxy-2-phenylmethoxypropyl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for (3-octadecoxy-2-phenylmethoxypropyl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for (3-octadecoxy-2-phenylmethoxypropyl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate is CCCCCCCCCCCCCCCCCCOCC(COC(=O)C(C)NP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)OCc1ccccc1.
What is the InChIKey of (3-octadecoxy-2-phenylmethoxypropyl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
The InChIKey is CBPRQZCKTOXRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H63N2O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-33-50-35-42(51-34-38-25-20-18-21-26-38)36-52-43(46)37(2)44-55(49,53-40-27-22-19-23-28-40)54-41-31-29-39(30-32-41)45(47)48/h18-23,25-32,37,42H,3-17,24,33-36H2,1-2H3,(H,44,49).
What are the key properties of (3-octadecoxy-2-phenylmethoxypropyl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
(3-octadecoxy-2-phenylmethoxypropyl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate has a molecular weight of 782.96 g/mol, XLogP of 11.55, 32 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-octadecoxy-2-phenylmethoxypropyl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 175315195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).