[3-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-hydroxypropyl] nonadecanoate

C36H53Cl2NO5 — CID 139790260

IUPAC[3-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-hydroxypropyl] nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C36H53Cl2NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-34(41)43-27-30(40)28-44-35(42)26-29-21-18-19-24-33(29)39-36-31(37)22-20-23-32(36)38/h18-24,30,39-40H,2-17,25-28H2,1H3
InChIKeyPJJXBTKLYBPGPX-UHFFFAOYSA-N
MW650.73 g/mol
LogP10.38
Rot. Bonds25

About [3-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-hydroxypropyl] nonadecanoate

[3-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-hydroxypropyl] nonadecanoate (PubChem CID 139790260) has the molecular formula C36H53Cl2NO5 and a molecular weight of 650.73 g/mol. Its IUPAC name is [3-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-hydroxypropyl] nonadecanoate.

Molecular Properties

Compound Name[3-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-hydroxypropyl] nonadecanoate
PubChem CID139790260
Molecular FormulaC36H53Cl2NO5
Molecular Weight650.73 g/mol
Exact Mass649.33
IUPAC Name[3-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-hydroxypropyl] nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C36H53Cl2NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-34(41)43-27-30(40)28-44-35(42)26-29-21-18-19-24-33(29)39-36-31(37)22-20-23-32(36)38/h18-24,30,39-40H,2-17,25-28H2,1H3
InChIKeyPJJXBTKLYBPGPX-UHFFFAOYSA-N
XLogP10.38
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.73
LogP ≤ 510.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

pentyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 59514929
2-butoxyethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 159842705
[dibutyl(chloro)stannyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 16686790
2-[2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyethoxy]ethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 59981465
[(2R)-3-decanoyloxy-2-hydroxypropyl] tridecanoate
CID 131799469
[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131802658
[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
CID 131799324
(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate
CID 19753453
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate
CID 131800092
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate
CID 131801713
(3-heptadecanoyloxy-2-hydroxypropyl) octadecanoate
CID 178202109

Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-hydroxypropyl] nonadecanoate?
The IUPAC name of [3-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-hydroxypropyl] nonadecanoate (CID 139790260) is [3-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-hydroxypropyl] nonadecanoate.
What is the SMILES notation for [3-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-hydroxypropyl] nonadecanoate?
The canonical SMILES for [3-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-hydroxypropyl] nonadecanoate is CCCCCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl.
What is the InChIKey of [3-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-hydroxypropyl] nonadecanoate?
The InChIKey is PJJXBTKLYBPGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53Cl2NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-34(41)43-27-30(40)28-44-35(42)26-29-21-18-19-24-33(29)39-36-31(37)22-20-23-32(36)38/h18-24,30,39-40H,2-17,25-28H2,1H3.
What are the key properties of [3-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-hydroxypropyl] nonadecanoate?
[3-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-hydroxypropyl] nonadecanoate has a molecular weight of 650.73 g/mol, XLogP of 10.38, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxy-2-hydroxypropyl] nonadecanoate is sourced from PubChem (CID 139790260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).