[(2R)-2-[(3-cyanophenoxy)amino]-3-octadecoxypropyl] dihydrogen phosphate

C28H49N2O6P — CID 175428189

IUPAC[(2R)-2-[(3-cyanophenoxy)amino]-3-octadecoxypropyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)NOc1cccc(C#N)c1
InChIInChI=1S/C28H49N2O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-34-24-27(25-35-37(31,32)33)30-36-28-20-18-19-26(22-28)23-29/h18-20,22,27,30H,2-17,21,24-25H2,1H3,(H2,31,32,33)/t27-/m1/s1
InChIKeyZLUMSIMSIDAAOC-HHHXNRCGSA-N
MW540.68 g/mol
LogP7.20
Rot. Bonds25

About [(2R)-2-[(3-cyanophenoxy)amino]-3-octadecoxypropyl] dihydrogen phosphate

[(2R)-2-[(3-cyanophenoxy)amino]-3-octadecoxypropyl] dihydrogen phosphate (PubChem CID 175428189) has the molecular formula C28H49N2O6P and a molecular weight of 540.68 g/mol. Its IUPAC name is [(2R)-2-[(3-cyanophenoxy)amino]-3-octadecoxypropyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-[(3-cyanophenoxy)amino]-3-octadecoxypropyl] dihydrogen phosphate
PubChem CID175428189
Molecular FormulaC28H49N2O6P
Molecular Weight540.68 g/mol
Exact Mass540.33
IUPAC Name[(2R)-2-[(3-cyanophenoxy)amino]-3-octadecoxypropyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)NOc1cccc(C#N)c1
InChIInChI=1S/C28H49N2O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-34-24-27(25-35-37(31,32)33)30-36-28-20-18-19-26(22-28)23-29/h18-20,22,27,30H,2-17,21,24-25H2,1H3,(H2,31,32,33)/t27-/m1/s1
InChIKeyZLUMSIMSIDAAOC-HHHXNRCGSA-N
XLogP7.20
TPSA121.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.68
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-[(4-cyanophenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate
CID 169110885
3-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxybenzonitrile
CID 167477562
(2-chlorophenyl) [(2R)-2-(3-cyanophenoxy)-3-octadecoxypropyl] methyl phosphate
CID 175858539
[(2R)-1-(3-cyano-5-fluorophenoxy)-3-octadecoxypropan-2-yl] dihydrogen phosphate
CID 175428215
N-(3-cyanophenyl)-2-hexoxyacetamide
CID 29001724
[(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-tetradecoxypropyl] methyl hydrogen phosphate
CID 175858565
[(2R)-2-[(3-cyano-5-fluoro-4-methylphenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate
CID 175428210
[2-(hexadecoxymethyl)-3-phenylmethoxypropyl] dihydrogen phosphate
CID 67862267
ethane;(3-heptadecoxy-2-hydroxypropyl) dihydrogen phosphate
CID 159833302
2,3-didecoxypropyl dihydrogen phosphate
CID 87439612
N-(3-cyanophenyl)-4-pentoxybenzamide
CID 4935007
[(2R)-2-(4-cyano-2-fluoro-3-methoxyphenoxy)-3-octadecoxypropyl] dihydrogen phosphate
CID 175428174

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(3-cyanophenoxy)amino]-3-octadecoxypropyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-[(3-cyanophenoxy)amino]-3-octadecoxypropyl] dihydrogen phosphate (CID 175428189) is [(2R)-2-[(3-cyanophenoxy)amino]-3-octadecoxypropyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-[(3-cyanophenoxy)amino]-3-octadecoxypropyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-[(3-cyanophenoxy)amino]-3-octadecoxypropyl] dihydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)NOc1cccc(C#N)c1.
What is the InChIKey of [(2R)-2-[(3-cyanophenoxy)amino]-3-octadecoxypropyl] dihydrogen phosphate?
The InChIKey is ZLUMSIMSIDAAOC-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H49N2O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-34-24-27(25-35-37(31,32)33)30-36-28-20-18-19-26(22-28)23-29/h18-20,22,27,30H,2-17,21,24-25H2,1H3,(H2,31,32,33)/t27-/m1/s1.
What are the key properties of [(2R)-2-[(3-cyanophenoxy)amino]-3-octadecoxypropyl] dihydrogen phosphate?
[(2R)-2-[(3-cyanophenoxy)amino]-3-octadecoxypropyl] dihydrogen phosphate has a molecular weight of 540.68 g/mol, XLogP of 7.20, 25 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(3-cyanophenoxy)amino]-3-octadecoxypropyl] dihydrogen phosphate is sourced from PubChem (CID 175428189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).