tris[1-[4-(1-butoxyethyl)phenoxy]-1-phenoxyethyl] phosphate

C60H75O13P — CID 169275480

IUPACtris[1-[4-(1-butoxyethyl)phenoxy]-1-phenoxyethyl] phosphate
SMILESCCCCOC(C)c1ccc(OC(C)(Oc2ccccc2)OP(=O)(OC(C)(Oc2ccccc2)Oc2ccc(C(C)OCCCC)cc2)OC(C)(Oc2ccccc2)Oc2ccc(C(C)OCCCC)cc2)cc1
InChIInChI=1S/C60H75O13P/c1-10-13-43-62-46(4)49-31-37-55(38-32-49)68-58(7,65-52-25-19-16-20-26-52)71-74(61,72-59(8,66-53-27-21-17-22-28-53)69-56-39-33-50(34-40-56)47(5)63-44-14-11-2)73-60(9,67-54-29-23-18-24-30-54)70-57-41-35-51(36-42-57)48(6)64-45-15-12-3/h16-42,46-48H,10-15,43-45H2,1-9H3
InChIKeyHLNPYIBPKHEPAE-UHFFFAOYSA-N
MW1035.22 g/mol
LogP16.27
Rot. Bonds33

About tris[1-[4-(1-butoxyethyl)phenoxy]-1-phenoxyethyl] phosphate

tris[1-[4-(1-butoxyethyl)phenoxy]-1-phenoxyethyl] phosphate (PubChem CID 169275480) has the molecular formula C60H75O13P and a molecular weight of 1035.22 g/mol. Its IUPAC name is tris[1-[4-(1-butoxyethyl)phenoxy]-1-phenoxyethyl] phosphate.

Molecular Properties

Compound Nametris[1-[4-(1-butoxyethyl)phenoxy]-1-phenoxyethyl] phosphate
PubChem CID169275480
Molecular FormulaC60H75O13P
Molecular Weight1035.22 g/mol
Exact Mass1034.49
IUPAC Nametris[1-[4-(1-butoxyethyl)phenoxy]-1-phenoxyethyl] phosphate
SMILESCCCCOC(C)c1ccc(OC(C)(Oc2ccccc2)OP(=O)(OC(C)(Oc2ccccc2)Oc2ccc(C(C)OCCCC)cc2)OC(C)(Oc2ccccc2)Oc2ccc(C(C)OCCCC)cc2)cc1
InChIInChI=1S/C60H75O13P/c1-10-13-43-62-46(4)49-31-37-55(38-32-49)68-58(7,65-52-25-19-16-20-26-52)71-74(61,72-59(8,66-53-27-21-17-22-28-53)69-56-39-33-50(34-40-56)47(5)63-44-14-11-2)73-60(9,67-54-29-23-18-24-30-54)70-57-41-35-51(36-42-57)48(6)64-45-15-12-3/h16-42,46-48H,10-15,43-45H2,1-9H3
InChIKeyHLNPYIBPKHEPAE-UHFFFAOYSA-N
XLogP16.27
TPSA127.83 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds33
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.22
LogP ≤ 516.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-butoxy-4-[2-[4-(1-butoxyethyl)phenyl]phenyl]benzene
CID 139693754
1-[(1S)-1-butoxyethyl]-4-methoxybenzene
CID 102525034
1-pentoxyethylbenzene;hydrate
CID 174634303
1-(1-hexoxyethyl)-4-phenylbenzene
CID 57158562
1-(1-hexadecoxyethyl)-4-phenylbenzene
CID 57138452
1-(1-octoxyethyl)-4-phenylbenzene
CID 57076117
1-(1-heptoxyethyl)-4-phenylbenzene
CID 57043639
1-phenyl-2-[4-(1-undecoxyethyl)phenyl]benzene
CID 139693626
1-butoxy-4-[2-[4-(1-tridecoxyethyl)phenyl]phenyl]benzene
CID 139693630
1-decoxy-4-[2-[4-(1-heptoxyethyl)phenyl]phenyl]benzene
CID 139694138
1-(1-butoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene
CID 139693758
1-(1-heptoxyethyl)-4-[2-(4-pentadecoxyphenyl)phenyl]benzene
CID 139694170

Frequently Asked Questions

What is the IUPAC name of tris[1-[4-(1-butoxyethyl)phenoxy]-1-phenoxyethyl] phosphate?
The IUPAC name of tris[1-[4-(1-butoxyethyl)phenoxy]-1-phenoxyethyl] phosphate (CID 169275480) is tris[1-[4-(1-butoxyethyl)phenoxy]-1-phenoxyethyl] phosphate.
What is the SMILES notation for tris[1-[4-(1-butoxyethyl)phenoxy]-1-phenoxyethyl] phosphate?
The canonical SMILES for tris[1-[4-(1-butoxyethyl)phenoxy]-1-phenoxyethyl] phosphate is CCCCOC(C)c1ccc(OC(C)(Oc2ccccc2)OP(=O)(OC(C)(Oc2ccccc2)Oc2ccc(C(C)OCCCC)cc2)OC(C)(Oc2ccccc2)Oc2ccc(C(C)OCCCC)cc2)cc1.
What is the InChIKey of tris[1-[4-(1-butoxyethyl)phenoxy]-1-phenoxyethyl] phosphate?
The InChIKey is HLNPYIBPKHEPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H75O13P/c1-10-13-43-62-46(4)49-31-37-55(38-32-49)68-58(7,65-52-25-19-16-20-26-52)71-74(61,72-59(8,66-53-27-21-17-22-28-53)69-56-39-33-50(34-40-56)47(5)63-44-14-11-2)73-60(9,67-54-29-23-18-24-30-54)70-57-41-35-51(36-42-57)48(6)64-45-15-12-3/h16-42,46-48H,10-15,43-45H2,1-9H3.
What are the key properties of tris[1-[4-(1-butoxyethyl)phenoxy]-1-phenoxyethyl] phosphate?
tris[1-[4-(1-butoxyethyl)phenoxy]-1-phenoxyethyl] phosphate has a molecular weight of 1035.22 g/mol, XLogP of 16.27, 33 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tris[1-[4-(1-butoxyethyl)phenoxy]-1-phenoxyethyl] phosphate is sourced from PubChem (CID 169275480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).