(2-chlorophenyl) [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] methyl phosphate

C35H54ClN2O6P — CID 175858560

IUPAC(2-chlorophenyl) [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] methyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(OC)Oc1ccccc1Cl)OCc1ccc(C#N)nc1
InChIInChI=1S/C35H54ClN2O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-41-29-33(42-28-31-23-24-32(26-37)38-27-31)30-43-45(39,40-2)44-35-22-19-18-21-34(35)36/h18-19,21-24,27,33H,3-17,20,25,28-30H2,1-2H3/t33-,45?/m1/s1
InChIKeyBSZKPNFTILJMMP-VKTSVOJWSA-N
MW665.25 g/mol
LogP10.62
Rot. Bonds28

About (2-chlorophenyl) [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] methyl phosphate

(2-chlorophenyl) [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] methyl phosphate (PubChem CID 175858560) has the molecular formula C35H54ClN2O6P and a molecular weight of 665.25 g/mol. Its IUPAC name is (2-chlorophenyl) [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] methyl phosphate.

Molecular Properties

Compound Name(2-chlorophenyl) [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] methyl phosphate
PubChem CID175858560
Molecular FormulaC35H54ClN2O6P
Molecular Weight665.25 g/mol
Exact Mass664.34
IUPAC Name(2-chlorophenyl) [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] methyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(OC)Oc1ccccc1Cl)OCc1ccc(C#N)nc1
InChIInChI=1S/C35H54ClN2O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-41-29-33(42-28-31-23-24-32(26-37)38-27-31)30-43-45(39,40-2)44-35-22-19-18-21-34(35)36/h18-19,21-24,27,33H,3-17,20,25,28-30H2,1-2H3/t33-,45?/m1/s1
InChIKeyBSZKPNFTILJMMP-VKTSVOJWSA-N
XLogP10.62
TPSA99.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.25
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(3-cyanophenoxy)-3-octadecoxypropyl] methyl phosphate
CID 175858539
(2-chlorophenyl) 2-[(3-cyano-5-fluorophenyl)methoxy]docosyl methyl phosphate
CID 175858462
(2-chlorophenyl) [(2R)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate
CID 163503630
[(2S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-[[(2R)-2-[(3-chloro-4-methoxyphenyl)methoxy]-3-octadecoxypropoxy]-(2-chlorophenoxy)phosphoryl]oxybutan-2-yl] cyanate
CID 170243024
benzyl 2,3-dioctoxypropyl methyl phosphate
CID 10505557
benzyl [(2S)-2,3-dibutoxypropyl] methyl phosphate
CID 129410197
[(2R)-2-[(4-cyanophenyl)methoxy]-3-octadecoxypropyl] dihydrogen phosphate
CID 169110885
dibenzhydryl [(2R)-3-docosoxy-2-phenylmethoxypropyl] phosphate
CID 176910552
[(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)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl (2-chlorophenyl) [(2R)-2-[(6-cyano-2-pyridinyl)methoxy]-3-octadecoxypropyl] phosphate
CID 167478127
[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 174083056
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 170090789

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] methyl phosphate?
The IUPAC name of (2-chlorophenyl) [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] methyl phosphate (CID 175858560) is (2-chlorophenyl) [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] methyl phosphate.
What is the SMILES notation for (2-chlorophenyl) [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] methyl phosphate?
The canonical SMILES for (2-chlorophenyl) [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] methyl phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(OC)Oc1ccccc1Cl)OCc1ccc(C#N)nc1.
What is the InChIKey of (2-chlorophenyl) [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] methyl phosphate?
The InChIKey is BSZKPNFTILJMMP-VKTSVOJWSA-N. The full InChI is InChI=1S/C35H54ClN2O6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-41-29-33(42-28-31-23-24-32(26-37)38-27-31)30-43-45(39,40-2)44-35-22-19-18-21-34(35)36/h18-19,21-24,27,33H,3-17,20,25,28-30H2,1-2H3/t33-,45?/m1/s1.
What are the key properties of (2-chlorophenyl) [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] methyl phosphate?
(2-chlorophenyl) [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] methyl phosphate has a molecular weight of 665.25 g/mol, XLogP of 10.62, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) [(2R)-2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] methyl phosphate is sourced from PubChem (CID 175858560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).