[(2R)-2-(4-cyano-2-fluoro-3-methoxyphenoxy)-3-octadecoxypropyl] dihydrogen phosphate

C29H49FNO7P — CID 175428174

IUPAC[(2R)-2-(4-cyano-2-fluoro-3-methoxyphenoxy)-3-octadecoxypropyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)Oc1ccc(C#N)c(OC)c1F
InChIInChI=1S/C29H49FNO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-36-23-26(24-37-39(32,33)34)38-27-20-19-25(22-31)29(35-2)28(27)30/h19-20,26H,3-18,21,23-24H2,1-2H3,(H2,32,33,34)/t26-/m1/s1
InChIKeyVFLOIHVGCXCKDM-AREMUKBSSA-N
MW573.68 g/mol
LogP7.84
Rot. Bonds25

About [(2R)-2-(4-cyano-2-fluoro-3-methoxyphenoxy)-3-octadecoxypropyl] dihydrogen phosphate

[(2R)-2-(4-cyano-2-fluoro-3-methoxyphenoxy)-3-octadecoxypropyl] dihydrogen phosphate (PubChem CID 175428174) has the molecular formula C29H49FNO7P and a molecular weight of 573.68 g/mol. Its IUPAC name is [(2R)-2-(4-cyano-2-fluoro-3-methoxyphenoxy)-3-octadecoxypropyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R)-2-(4-cyano-2-fluoro-3-methoxyphenoxy)-3-octadecoxypropyl] dihydrogen phosphate
PubChem CID175428174
Molecular FormulaC29H49FNO7P
Molecular Weight573.68 g/mol
Exact Mass573.32
IUPAC Name[(2R)-2-(4-cyano-2-fluoro-3-methoxyphenoxy)-3-octadecoxypropyl] dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)Oc1ccc(C#N)c(OC)c1F
InChIInChI=1S/C29H49FNO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-36-23-26(24-37-39(32,33)34)38-27-20-19-25(22-31)29(35-2)28(27)30/h19-20,26H,3-18,21,23-24H2,1-2H3,(H2,32,33,34)/t26-/m1/s1
InChIKeyVFLOIHVGCXCKDM-AREMUKBSSA-N
XLogP7.84
TPSA118.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.68
LogP ≤ 57.84
H-Bond Donors ≤ 52
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

[(2R)-2-[(3-cyano-5-fluoro-4-methylphenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate
CID 175428210
5-fluoro-4-(1-hydroxy-3-octadecoxypropan-2-yl)oxy-2-methoxybenzonitrile
CID 167021987
[(2R)-2-[(4-cyanophenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate
CID 169110885
2,3-didecoxypropyl dihydrogen phosphate
CID 87439612
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(2-fluoro-4-isocyano-3-methoxyphenoxy)-3-octadecoxypropyl] hydrogen phosphate
CID 164962911
[(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-tetradecoxypropyl] methyl hydrogen phosphate
CID 175858565
[(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] docosanoate
CID 52929647
[(2R)-1-hexadecoxy-3-phosphonooxypropan-2-yl] heptadecanoate
CID 52929645
(1-hexadecoxy-3-phosphonooxypropan-2-yl) tetradecanoate
CID 10054421
fluoro-(2-methoxy-3-tetradecoxypropoxy)phosphinic acid
CID 11689532
[(2R)-1-(3-cyano-5-fluorophenoxy)-3-octadecoxypropan-2-yl] dihydrogen phosphate
CID 175428215
N,N-diethylethanamine;2,3-dihexadecoxypropyl dihydrogen phosphate
CID 174751487

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(4-cyano-2-fluoro-3-methoxyphenoxy)-3-octadecoxypropyl] dihydrogen phosphate?
The IUPAC name of [(2R)-2-(4-cyano-2-fluoro-3-methoxyphenoxy)-3-octadecoxypropyl] dihydrogen phosphate (CID 175428174) is [(2R)-2-(4-cyano-2-fluoro-3-methoxyphenoxy)-3-octadecoxypropyl] dihydrogen phosphate.
What is the SMILES notation for [(2R)-2-(4-cyano-2-fluoro-3-methoxyphenoxy)-3-octadecoxypropyl] dihydrogen phosphate?
The canonical SMILES for [(2R)-2-(4-cyano-2-fluoro-3-methoxyphenoxy)-3-octadecoxypropyl] dihydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)Oc1ccc(C#N)c(OC)c1F.
What is the InChIKey of [(2R)-2-(4-cyano-2-fluoro-3-methoxyphenoxy)-3-octadecoxypropyl] dihydrogen phosphate?
The InChIKey is VFLOIHVGCXCKDM-AREMUKBSSA-N. The full InChI is InChI=1S/C29H49FNO7P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-36-23-26(24-37-39(32,33)34)38-27-20-19-25(22-31)29(35-2)28(27)30/h19-20,26H,3-18,21,23-24H2,1-2H3,(H2,32,33,34)/t26-/m1/s1.
What are the key properties of [(2R)-2-(4-cyano-2-fluoro-3-methoxyphenoxy)-3-octadecoxypropyl] dihydrogen phosphate?
[(2R)-2-(4-cyano-2-fluoro-3-methoxyphenoxy)-3-octadecoxypropyl] dihydrogen phosphate has a molecular weight of 573.68 g/mol, XLogP of 7.84, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(4-cyano-2-fluoro-3-methoxyphenoxy)-3-octadecoxypropyl] dihydrogen phosphate is sourced from PubChem (CID 175428174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).