[(2R)-2-[(4-cyanophenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate

C29H50NO6P — CID 169110885

IUPAC[(2R)-2-[(4-cyanophenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)OCc1ccc(C#N)cc1
InChIInChI=1S/C29H50NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-34-25-29(26-36-37(31,32)33)35-24-28-20-18-27(23-30)19-21-28/h18-21,29H,2-17,22,24-26H2,1H3,(H2,31,32,33)/t29-/m1/s1
InChIKeyOWJCSYKJAKILFW-GDLZYMKVSA-N
MW539.69 g/mol
LogP7.83
Rot. Bonds25

About [(2R)-2-[(4-cyanophenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate

[(2R)-2-[(4-cyanophenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate (PubChem CID 169110885) has the molecular formula C29H50NO6P and a molecular weight of 539.69 g/mol. Its IUPAC name is [(2R)-2-[(4-cyanophenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-[(4-cyanophenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate
PubChem CID169110885
Molecular FormulaC29H50NO6P
Molecular Weight539.69 g/mol
Exact Mass539.34
IUPAC Name[(2R)-2-[(4-cyanophenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)OCc1ccc(C#N)cc1
InChIInChI=1S/C29H50NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-34-25-29(26-36-37(31,32)33)35-24-28-20-18-27(23-30)19-21-28/h18-21,29H,2-17,22,24-26H2,1H3,(H2,31,32,33)/t29-/m1/s1
InChIKeyOWJCSYKJAKILFW-GDLZYMKVSA-N
XLogP7.83
TPSA109.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.69
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-[(3-cyano-5-fluoro-4-methylphenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate
CID 175428210
2,3-didecoxypropyl dihydrogen phosphate
CID 87439612
[(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-tetradecoxypropyl] methyl hydrogen phosphate
CID 175858565
4-(pentoxymethyl)benzonitrile
CID 43275136
[(2R)-2-phenylmethoxyhenicosyl] dihydrogen phosphate
CID 175428247
[2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate
CID 175428231
[(2S)-4-hexadecoxy-2-phenylmethoxypentyl] dihydrogen phosphate
CID 167334674
[2-(hexadecoxymethyl)-3-phenylmethoxypropyl] dihydrogen phosphate
CID 67862267
N,N-diethylethanamine;2,3-dihexadecoxypropyl dihydrogen phosphate
CID 174751487
(2-chlorophenyl) [(2R)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate
CID 163503630
dibenzhydryl [(2R)-3-docosoxy-2-phenylmethoxypropyl] phosphate
CID 176910552
[(2R)-2-[(3-cyanophenoxy)amino]-3-octadecoxypropyl] dihydrogen phosphate
CID 175428189

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(4-cyanophenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-[(4-cyanophenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate (CID 169110885) is [(2R)-2-[(4-cyanophenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-[(4-cyanophenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-[(4-cyanophenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)OCc1ccc(C#N)cc1.
What is the InChIKey of [(2R)-2-[(4-cyanophenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate?
The InChIKey is OWJCSYKJAKILFW-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H50NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-34-25-29(26-36-37(31,32)33)35-24-28-20-18-27(23-30)19-21-28/h18-21,29H,2-17,22,24-26H2,1H3,(H2,31,32,33)/t29-/m1/s1.
What are the key properties of [(2R)-2-[(4-cyanophenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate?
[(2R)-2-[(4-cyanophenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate has a molecular weight of 539.69 g/mol, XLogP of 7.83, 25 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(4-cyanophenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate is sourced from PubChem (CID 169110885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).