[1-[4-(4-hexadecoxybenzoyl)oxyisoquinolin-1-yl]isoquinolin-4-yl] 4-hexadecoxybenzoate

C64H84N2O6 — CID 102421905

IUPAC[1-[4-(4-hexadecoxybenzoyl)oxyisoquinolin-1-yl]isoquinolin-4-yl] 4-hexadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2cnc(-c3ncc(OC(=O)c4ccc(OCCCCCCCCCCCCCCCC)cc4)c4ccccc34)c3ccccc23)cc1
InChIInChI=1S/C64H84N2O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-47-69-53-43-39-51(40-44-53)63(67)71-59-49-65-61(57-37-31-29-35-55(57)59)62-58-38-32-30-36-56(58)60(50-66-62)72-64(68)52-41-45-54(46-42-52)70-48-34-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-32,35-46,49-50H,3-28,33-34,47-48H2,1-2H3
InChIKeyGXLUVQTYAFYWHX-UHFFFAOYSA-N
MW977.38 g/mol
LogP18.61
Rot. Bonds37

About [1-[4-(4-hexadecoxybenzoyl)oxyisoquinolin-1-yl]isoquinolin-4-yl] 4-hexadecoxybenzoate

[1-[4-(4-hexadecoxybenzoyl)oxyisoquinolin-1-yl]isoquinolin-4-yl] 4-hexadecoxybenzoate (PubChem CID 102421905) has the molecular formula C64H84N2O6 and a molecular weight of 977.38 g/mol. Its IUPAC name is [1-[4-(4-hexadecoxybenzoyl)oxyisoquinolin-1-yl]isoquinolin-4-yl] 4-hexadecoxybenzoate.

Molecular Properties

Compound Name[1-[4-(4-hexadecoxybenzoyl)oxyisoquinolin-1-yl]isoquinolin-4-yl] 4-hexadecoxybenzoate
PubChem CID102421905
Molecular FormulaC64H84N2O6
Molecular Weight977.38 g/mol
Exact Mass976.63
IUPAC Name[1-[4-(4-hexadecoxybenzoyl)oxyisoquinolin-1-yl]isoquinolin-4-yl] 4-hexadecoxybenzoate
SMILESCCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2cnc(-c3ncc(OC(=O)c4ccc(OCCCCCCCCCCCCCCCC)cc4)c4ccccc34)c3ccccc23)cc1
InChIInChI=1S/C64H84N2O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-47-69-53-43-39-51(40-44-53)63(67)71-59-49-65-61(57-37-31-29-35-55(57)59)62-58-38-32-30-36-56(58)60(50-66-62)72-64(68)52-41-45-54(46-42-52)70-48-34-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-32,35-46,49-50H,3-28,33-34,47-48H2,1-2H3
InChIKeyGXLUVQTYAFYWHX-UHFFFAOYSA-N
XLogP18.61
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds37
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.38
LogP ≤ 518.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [1-[4-(4-hexadecoxybenzoyl)oxyisoquinolin-1-yl]isoquinolin-4-yl] 4-hexadecoxybenzoate with MolForge

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Related Compounds

(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
[2-[4-[(4-octoxyphenyl)diazenyl]benzoyl]oxyphenyl] 4-[(4-octoxyphenyl)diazenyl]benzoate
CID 101088132
[4-[(4-pentoxyphenyl)diazenyl]naphthalen-1-yl] 4-heptoxybenzoate
CID 132573524
naphthalen-2-yl 4-hexoxybenzoate
CID 23011426
(4-dodecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-dodecoxybenzoate
CID 14342883
(4-ethylphenyl) 4-hexoxybenzoate
CID 23011413

Frequently Asked Questions

What is the IUPAC name of [1-[4-(4-hexadecoxybenzoyl)oxyisoquinolin-1-yl]isoquinolin-4-yl] 4-hexadecoxybenzoate?
The IUPAC name of [1-[4-(4-hexadecoxybenzoyl)oxyisoquinolin-1-yl]isoquinolin-4-yl] 4-hexadecoxybenzoate (CID 102421905) is [1-[4-(4-hexadecoxybenzoyl)oxyisoquinolin-1-yl]isoquinolin-4-yl] 4-hexadecoxybenzoate.
What is the SMILES notation for [1-[4-(4-hexadecoxybenzoyl)oxyisoquinolin-1-yl]isoquinolin-4-yl] 4-hexadecoxybenzoate?
The canonical SMILES for [1-[4-(4-hexadecoxybenzoyl)oxyisoquinolin-1-yl]isoquinolin-4-yl] 4-hexadecoxybenzoate is CCCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2cnc(-c3ncc(OC(=O)c4ccc(OCCCCCCCCCCCCCCCC)cc4)c4ccccc34)c3ccccc23)cc1.
What is the InChIKey of [1-[4-(4-hexadecoxybenzoyl)oxyisoquinolin-1-yl]isoquinolin-4-yl] 4-hexadecoxybenzoate?
The InChIKey is GXLUVQTYAFYWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H84N2O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-47-69-53-43-39-51(40-44-53)63(67)71-59-49-65-61(57-37-31-29-35-55(57)59)62-58-38-32-30-36-56(58)60(50-66-62)72-64(68)52-41-45-54(46-42-52)70-48-34-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-32,35-46,49-50H,3-28,33-34,47-48H2,1-2H3.
What are the key properties of [1-[4-(4-hexadecoxybenzoyl)oxyisoquinolin-1-yl]isoquinolin-4-yl] 4-hexadecoxybenzoate?
[1-[4-(4-hexadecoxybenzoyl)oxyisoquinolin-1-yl]isoquinolin-4-yl] 4-hexadecoxybenzoate has a molecular weight of 977.38 g/mol, XLogP of 18.61, 37 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(4-hexadecoxybenzoyl)oxyisoquinolin-1-yl]isoquinolin-4-yl] 4-hexadecoxybenzoate is sourced from PubChem (CID 102421905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).