(2-chlorophenyl) 2-[(3-cyano-5-fluorophenyl)methoxy]docosyl methyl phosphate

C37H56ClFNO5P — CID 175858462

IUPAC(2-chlorophenyl) 2-[(3-cyano-5-fluorophenyl)methoxy]docosyl methyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCC(COP(=O)(OC)Oc1ccccc1Cl)OCc1cc(F)cc(C#N)c1
InChIInChI=1S/C37H56ClFNO5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-35(43-30-33-26-32(29-40)27-34(39)28-33)31-44-46(41,42-2)45-37-25-22-21-24-36(37)38/h21-22,24-28,35H,3-20,23,30-31H2,1-2H3
InChIKeyZDGBNFGUGXSMLS-UHFFFAOYSA-N
MW680.28 g/mol
LogP12.52
Rot. Bonds28

About (2-chlorophenyl) 2-[(3-cyano-5-fluorophenyl)methoxy]docosyl methyl phosphate

(2-chlorophenyl) 2-[(3-cyano-5-fluorophenyl)methoxy]docosyl methyl phosphate (PubChem CID 175858462) has the molecular formula C37H56ClFNO5P and a molecular weight of 680.28 g/mol. Its IUPAC name is (2-chlorophenyl) 2-[(3-cyano-5-fluorophenyl)methoxy]docosyl methyl phosphate.

Molecular Properties

Compound Name(2-chlorophenyl) 2-[(3-cyano-5-fluorophenyl)methoxy]docosyl methyl phosphate
PubChem CID175858462
Molecular FormulaC37H56ClFNO5P
Molecular Weight680.28 g/mol
Exact Mass679.36
IUPAC Name(2-chlorophenyl) 2-[(3-cyano-5-fluorophenyl)methoxy]docosyl methyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCC(COP(=O)(OC)Oc1ccccc1Cl)OCc1cc(F)cc(C#N)c1
InChIInChI=1S/C37H56ClFNO5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-35(43-30-33-26-32(29-40)27-34(39)28-33)31-44-46(41,42-2)45-37-25-22-21-24-36(37)38/h21-22,24-28,35H,3-20,23,30-31H2,1-2H3
InChIKeyZDGBNFGUGXSMLS-UHFFFAOYSA-N
XLogP12.52
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.28
LogP ≤ 512.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(2-chlorophenyl) [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] methyl phosphate
CID 175858560
[(1R,3R,5R,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] (2-chlorophenyl) [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] phosphate
CID 163259949
3-fluoro-5-[[(2S)-1-trityloxyhexadecan-2-yl]oxymethyl]benzonitrile
CID 167477808
[4-[1-amino-5-(aminomethyl)pyrrol-2-yl]-2-methoxybutyl] (2-chlorophenyl) 2-[(3-cyano-5-fluorophenyl)methoxy]nonadecyl phosphite
CID 167477451
(2-chlorophenyl) [(2R)-2-(3-cyanophenoxy)-3-octadecoxypropyl] methyl phosphate
CID 175858539
3-fluoro-5-[[(2S)-1-hydroxyhenicosan-2-yl]oxymethyl]benzonitrile
CID 168831287
3-fluoro-5-[[(2R)-1-hydroxyhenicosan-2-yl]oxymethyl]benzonitrile
CID 163259967
[(4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl (2-chlorophenyl) [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] phosphate
CID 175911197
[(3aS,4R,6S,6aS)-6-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl [(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]icosyl] (2-chlorophenyl) phosphate
CID 168831368
3-fluoro-5-(icosan-2-yloxymethyl)benzonitrile
CID 175546311
3-fluoro-5-(pentadecan-2-yloxymethyl)benzonitrile
CID 175546188
[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2-chlorophenyl) [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]-3-[(Z)-octadec-9-enoxy]propyl] phosphate
CID 163561361

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) 2-[(3-cyano-5-fluorophenyl)methoxy]docosyl methyl phosphate?
The IUPAC name of (2-chlorophenyl) 2-[(3-cyano-5-fluorophenyl)methoxy]docosyl methyl phosphate (CID 175858462) is (2-chlorophenyl) 2-[(3-cyano-5-fluorophenyl)methoxy]docosyl methyl phosphate.
What is the SMILES notation for (2-chlorophenyl) 2-[(3-cyano-5-fluorophenyl)methoxy]docosyl methyl phosphate?
The canonical SMILES for (2-chlorophenyl) 2-[(3-cyano-5-fluorophenyl)methoxy]docosyl methyl phosphate is CCCCCCCCCCCCCCCCCCCCC(COP(=O)(OC)Oc1ccccc1Cl)OCc1cc(F)cc(C#N)c1.
What is the InChIKey of (2-chlorophenyl) 2-[(3-cyano-5-fluorophenyl)methoxy]docosyl methyl phosphate?
The InChIKey is ZDGBNFGUGXSMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56ClFNO5P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-35(43-30-33-26-32(29-40)27-34(39)28-33)31-44-46(41,42-2)45-37-25-22-21-24-36(37)38/h21-22,24-28,35H,3-20,23,30-31H2,1-2H3.
What are the key properties of (2-chlorophenyl) 2-[(3-cyano-5-fluorophenyl)methoxy]docosyl methyl phosphate?
(2-chlorophenyl) 2-[(3-cyano-5-fluorophenyl)methoxy]docosyl methyl phosphate has a molecular weight of 680.28 g/mol, XLogP of 12.52, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) 2-[(3-cyano-5-fluorophenyl)methoxy]docosyl methyl phosphate is sourced from PubChem (CID 175858462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).