[2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] [2-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2-methoxybutyl] (2-methylphenyl) phosphite;propane-2,2-diol

C51H78FN6O8P — CID 167478186

IUPAC[2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] [2-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2-methoxybutyl] (2-methylphenyl) phosphite;propane-2,2-diol
SMILESCC(C)(O)O.[H]/N=C/N=C(\N)c1ccc(CCC(C#N)(COP(OCC(COCCCCCCCCCCCCCCCCCC)OCc2cc(F)cc(C#N)c2)Oc2ccccc2C)OC)[nH]1
InChIInChI=1S/C48H70FN6O6P.C3H8O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28-57-34-44(58-33-41-29-40(32-50)30-42(49)31-41)35-59-62(61-46-23-20-19-22-39(46)2)60-37-48(36-51,56-3)27-26-43-24-25-45(55-43)47(53)54-38-52;1-3(2,4)5/h19-20,22-25,29-31,38,44,55H,4-18,21,26-28,33-35,37H2,1-3H3,(H3,52,53,54);4-5H,1-2H3
InChIKeyJRKVISPOBJCZRG-UHFFFAOYSA-N
MW953.19 g/mol
LogP11.40
Rot. Bonds36

About [2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] [2-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2-methoxybutyl] (2-methylphenyl) phosphite;propane-2,2-diol

[2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] [2-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2-methoxybutyl] (2-methylphenyl) phosphite;propane-2,2-diol (PubChem CID 167478186) has the molecular formula C51H78FN6O8P and a molecular weight of 953.19 g/mol. Its IUPAC name is [2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] [2-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2-methoxybutyl] (2-methylphenyl) phosphite;propane-2,2-diol.

Molecular Properties

Compound Name[2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] [2-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2-methoxybutyl] (2-methylphenyl) phosphite;propane-2,2-diol
PubChem CID167478186
Molecular FormulaC51H78FN6O8P
Molecular Weight953.19 g/mol
Exact Mass952.56
IUPAC Name[2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] [2-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2-methoxybutyl] (2-methylphenyl) phosphite;propane-2,2-diol
SMILESCC(C)(O)O.[H]/N=C/N=C(\N)c1ccc(CCC(C#N)(COP(OCC(COCCCCCCCCCCCCCCCCCC)OCc2cc(F)cc(C#N)c2)Oc2ccccc2C)OC)[nH]1
InChIInChI=1S/C48H70FN6O6P.C3H8O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28-57-34-44(58-33-41-29-40(32-50)30-42(49)31-41)35-59-62(61-46-23-20-19-22-39(46)2)60-37-48(36-51,56-3)27-26-43-24-25-45(55-43)47(53)54-38-52;1-3(2,4)5/h19-20,22-25,29-31,38,44,55H,4-18,21,26-28,33-35,37H2,1-3H3,(H3,52,53,54);4-5H,1-2H3
InChIKeyJRKVISPOBJCZRG-UHFFFAOYSA-N
XLogP11.40
TPSA221.44 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds36
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.19
LogP ≤ 511.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] [2-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2-methoxybutyl] (2-methylphenyl) phosphite;propane-2,2-diol with MolForge

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Related Compounds

[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutyl] [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] hydrogen phosphite
CID 167478159
[4-[1-amino-5-(aminomethyl)pyrrol-2-yl]-2-methoxybutyl] (2-chlorophenyl) 2-[(3-cyano-5-fluorophenyl)methoxy]nonadecyl phosphite
CID 167477451
[4-[1-amino-5-(1-aminoethenyl)pyrrol-2-yl]-2-cyano-2-methoxybutyl] [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite
CID 167477728
[(2R,3S,4R,5S)-3,4-dihydroxy-5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-5-methyloxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propyl] hydrogen phosphate
CID 170094219
[2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] [5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl hydrogen phosphite;formonitrile;methanol
CID 167477903
5-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-octadecoxypropan-2-yl]oxymethyl]benzene-1,3-dicarbonitrile
CID 164705065
[2-cyano-4-(1,5-dimethylpyrrol-2-yl)-2-methoxybutyl] [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphite;propane-2,2-diol
CID 167477800
[(2R)-2-[(3-chloro-5-cyanophenyl)methoxy]-3-octadecoxypropyl] [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[5-(N-methanimidoyl-C-methylcarbonimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl hydrogen phosphate
CID 170241345
3-fluoro-5-[[(2S)-1-trityloxyhexadecan-2-yl]oxymethyl]benzonitrile
CID 167477808
3-fluoro-5-[[(2R)-1-hydroxyhenicosan-2-yl]oxymethyl]benzonitrile
CID 163259967
3-fluoro-5-[[(2S)-1-hydroxyhenicosan-2-yl]oxymethyl]benzonitrile
CID 168831287
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(3-cyano-5-fluorophenyl)methoxy]-3-heptadecoxypropyl] hydrogen phosphite;ethane
CID 167477509

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] [2-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2-methoxybutyl] (2-methylphenyl) phosphite;propane-2,2-diol?
The IUPAC name of [2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] [2-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2-methoxybutyl] (2-methylphenyl) phosphite;propane-2,2-diol (CID 167478186) is [2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] [2-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2-methoxybutyl] (2-methylphenyl) phosphite;propane-2,2-diol.
What is the SMILES notation for [2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] [2-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2-methoxybutyl] (2-methylphenyl) phosphite;propane-2,2-diol?
The canonical SMILES for [2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] [2-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2-methoxybutyl] (2-methylphenyl) phosphite;propane-2,2-diol is CC(C)(O)O.[H]/N=C/N=C(\N)c1ccc(CCC(C#N)(COP(OCC(COCCCCCCCCCCCCCCCCCC)OCc2cc(F)cc(C#N)c2)Oc2ccccc2C)OC)[nH]1.
What is the InChIKey of [2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] [2-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2-methoxybutyl] (2-methylphenyl) phosphite;propane-2,2-diol?
The InChIKey is JRKVISPOBJCZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H70FN6O6P.C3H8O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28-57-34-44(58-33-41-29-40(32-50)30-42(49)31-41)35-59-62(61-46-23-20-19-22-39(46)2)60-37-48(36-51,56-3)27-26-43-24-25-45(55-43)47(53)54-38-52;1-3(2,4)5/h19-20,22-25,29-31,38,44,55H,4-18,21,26-28,33-35,37H2,1-3H3,(H3,52,53,54);4-5H,1-2H3.
What are the key properties of [2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] [2-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2-methoxybutyl] (2-methylphenyl) phosphite;propane-2,2-diol?
[2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] [2-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2-methoxybutyl] (2-methylphenyl) phosphite;propane-2,2-diol has a molecular weight of 953.19 g/mol, XLogP of 11.40, 36 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-5-fluorophenyl)methoxy]-3-octadecoxypropyl] [2-cyano-4-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]-2-methoxybutyl] (2-methylphenyl) phosphite;propane-2,2-diol is sourced from PubChem (CID 167478186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).