[(2R)-2-[(3-cyano-5-fluoro-4-methylphenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate

C30H51FNO6P — CID 175428210

IUPAC[(2R)-2-[(3-cyano-5-fluoro-4-methylphenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)OCc1cc(F)c(C)c(C#N)c1
InChIInChI=1S/C30H51FNO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36-24-29(25-38-39(33,34)35)37-23-27-20-28(22-32)26(2)30(31)21-27/h20-21,29H,3-19,23-25H2,1-2H3,(H2,33,34,35)/t29-/m1/s1
InChIKeyOUTXQKDFYVXUAG-GDLZYMKVSA-N
MW571.71 g/mol
LogP8.28
Rot. Bonds25

About [(2R)-2-[(3-cyano-5-fluoro-4-methylphenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate

[(2R)-2-[(3-cyano-5-fluoro-4-methylphenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate (PubChem CID 175428210) has the molecular formula C30H51FNO6P and a molecular weight of 571.71 g/mol. Its IUPAC name is [(2R)-2-[(3-cyano-5-fluoro-4-methylphenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-[(3-cyano-5-fluoro-4-methylphenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate
PubChem CID175428210
Molecular FormulaC30H51FNO6P
Molecular Weight571.71 g/mol
Exact Mass571.34
IUPAC Name[(2R)-2-[(3-cyano-5-fluoro-4-methylphenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)OCc1cc(F)c(C)c(C#N)c1
InChIInChI=1S/C30H51FNO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36-24-29(25-38-39(33,34)35)37-23-27-20-28(22-32)26(2)30(31)21-27/h20-21,29H,3-19,23-25H2,1-2H3,(H2,33,34,35)/t29-/m1/s1
InChIKeyOUTXQKDFYVXUAG-GDLZYMKVSA-N
XLogP8.28
TPSA109.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.71
LogP ≤ 58.28
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'}

Analyze [(2R)-2-[(3-cyano-5-fluoro-4-methylphenyl)methoxy]-3-octadecoxypropyl] dihydrogen 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

[(2R)-2-[(4-cyanophenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate
CID 169110885
[(3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2R)-2-[(3-cyano-5-fluoro-4-methylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 167021694
[2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate
CID 175428231
3-fluoro-5-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-prop-2-enylbenzonitrile
CID 163260102
2,3-didecoxypropyl dihydrogen phosphate
CID 87439612
[(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-tetradecoxypropyl] methyl hydrogen phosphate
CID 175858565
[(2R)-2-(4-cyano-2-fluoro-3-methoxyphenoxy)-3-octadecoxypropyl] dihydrogen phosphate
CID 175428174
N,N-diethylethanamine;2,3-dihexadecoxypropyl dihydrogen phosphate
CID 174751487
[(2R)-2-phenylmethoxyhenicosyl] dihydrogen phosphate
CID 175428247
[(2S)-4-hexadecoxy-2-phenylmethoxypentyl] dihydrogen phosphate
CID 167334674
4-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-methoxy-6-methylbenzonitrile
CID 170082022
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(4-cyano-3-fluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 163981303

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(3-cyano-5-fluoro-4-methylphenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-[(3-cyano-5-fluoro-4-methylphenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate (CID 175428210) is [(2R)-2-[(3-cyano-5-fluoro-4-methylphenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-[(3-cyano-5-fluoro-4-methylphenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-[(3-cyano-5-fluoro-4-methylphenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)OCc1cc(F)c(C)c(C#N)c1.
What is the InChIKey of [(2R)-2-[(3-cyano-5-fluoro-4-methylphenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate?
The InChIKey is OUTXQKDFYVXUAG-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H51FNO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36-24-29(25-38-39(33,34)35)37-23-27-20-28(22-32)26(2)30(31)21-27/h20-21,29H,3-19,23-25H2,1-2H3,(H2,33,34,35)/t29-/m1/s1.
What are the key properties of [(2R)-2-[(3-cyano-5-fluoro-4-methylphenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate?
[(2R)-2-[(3-cyano-5-fluoro-4-methylphenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate has a molecular weight of 571.71 g/mol, XLogP of 8.28, 25 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(3-cyano-5-fluoro-4-methylphenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate is sourced from PubChem (CID 175428210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).