(2-chlorophenyl) [(2R)-2-(3-cyanophenoxy)-3-octadecoxypropyl] methyl phosphate

C35H53ClNO6P — CID 175858539

IUPAC(2-chlorophenyl) [(2R)-2-(3-cyanophenoxy)-3-octadecoxypropyl] methyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(OC)Oc1ccccc1Cl)Oc1cccc(C#N)c1
InChIInChI=1S/C35H53ClNO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-40-29-33(42-32-23-21-22-31(27-32)28-37)30-41-44(38,39-2)43-35-25-19-18-24-34(35)36/h18-19,21-25,27,33H,3-17,20,26,29-30H2,1-2H3/t33-,44?/m1/s1
InChIKeyXSYFSNJAGXUYTP-TUJKFCFESA-N
MW650.24 g/mol
LogP11.09
Rot. Bonds27

About (2-chlorophenyl) [(2R)-2-(3-cyanophenoxy)-3-octadecoxypropyl] methyl phosphate

(2-chlorophenyl) [(2R)-2-(3-cyanophenoxy)-3-octadecoxypropyl] methyl phosphate (PubChem CID 175858539) has the molecular formula C35H53ClNO6P and a molecular weight of 650.24 g/mol. Its IUPAC name is (2-chlorophenyl) [(2R)-2-(3-cyanophenoxy)-3-octadecoxypropyl] methyl phosphate.

Molecular Properties

Compound Name(2-chlorophenyl) [(2R)-2-(3-cyanophenoxy)-3-octadecoxypropyl] methyl phosphate
PubChem CID175858539
Molecular FormulaC35H53ClNO6P
Molecular Weight650.24 g/mol
Exact Mass649.33
IUPAC Name(2-chlorophenyl) [(2R)-2-(3-cyanophenoxy)-3-octadecoxypropyl] methyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(OC)Oc1ccccc1Cl)Oc1cccc(C#N)c1
InChIInChI=1S/C35H53ClNO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-40-29-33(42-32-23-21-22-31(27-32)28-37)30-41-44(38,39-2)43-35-25-19-18-24-34(35)36/h18-19,21-25,27,33H,3-17,20,26,29-30H2,1-2H3/t33-,44?/m1/s1
InChIKeyXSYFSNJAGXUYTP-TUJKFCFESA-N
XLogP11.09
TPSA87.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.24
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
(2-chlorophenyl) 2-[(3-cyano-5-fluorophenyl)methoxy]docosyl methyl phosphate
CID 175858462
3-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxybenzonitrile
CID 167477562
[(2R)-2-[(3-cyanophenoxy)amino]-3-octadecoxypropyl] dihydrogen phosphate
CID 175428189
(2-chlorophenyl) [(2R)-3-octadecoxy-2-phenylmethoxypropyl] hydrogen phosphate
CID 163503630
[(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-(4-cyano-3,5-dimethoxyphenoxy)-3-octadecoxypropyl] phosphate
CID 163260180
benzyl 2,3-dioctoxypropyl methyl phosphate
CID 10505557
3-(2-chlorophenoxy)benzonitrile
CID 22148146
[(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 (2-chlorophenyl) [(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-tetradecoxypropyl] phosphate
CID 171571851
(2-chlorophenyl) (3-heptoxy-2-methoxyphenyl) hydrogen phosphate
CID 172763813
(2-chlorophenyl) [(2S)-2-dodecoxypropyl] hydrogen phosphate
CID 10741527
[(2R)-2-[(4-cyano-2-fluorophenyl)methoxy]-3-tetradecoxypropyl] methyl hydrogen phosphate
CID 175858565

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) [(2R)-2-(3-cyanophenoxy)-3-octadecoxypropyl] methyl phosphate?
The IUPAC name of (2-chlorophenyl) [(2R)-2-(3-cyanophenoxy)-3-octadecoxypropyl] methyl phosphate (CID 175858539) is (2-chlorophenyl) [(2R)-2-(3-cyanophenoxy)-3-octadecoxypropyl] methyl phosphate.
What is the SMILES notation for (2-chlorophenyl) [(2R)-2-(3-cyanophenoxy)-3-octadecoxypropyl] methyl phosphate?
The canonical SMILES for (2-chlorophenyl) [(2R)-2-(3-cyanophenoxy)-3-octadecoxypropyl] methyl phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(OC)Oc1ccccc1Cl)Oc1cccc(C#N)c1.
What is the InChIKey of (2-chlorophenyl) [(2R)-2-(3-cyanophenoxy)-3-octadecoxypropyl] methyl phosphate?
The InChIKey is XSYFSNJAGXUYTP-TUJKFCFESA-N. The full InChI is InChI=1S/C35H53ClNO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-40-29-33(42-32-23-21-22-31(27-32)28-37)30-41-44(38,39-2)43-35-25-19-18-24-34(35)36/h18-19,21-25,27,33H,3-17,20,26,29-30H2,1-2H3/t33-,44?/m1/s1.
What are the key properties of (2-chlorophenyl) [(2R)-2-(3-cyanophenoxy)-3-octadecoxypropyl] methyl phosphate?
(2-chlorophenyl) [(2R)-2-(3-cyanophenoxy)-3-octadecoxypropyl] methyl phosphate has a molecular weight of 650.24 g/mol, XLogP of 11.09, 27 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) [(2R)-2-(3-cyanophenoxy)-3-octadecoxypropyl] methyl phosphate is sourced from PubChem (CID 175858539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).