(1,3-dioxoisoindol-2-yl) 4-[2,3-di(hexadecanoyloxy)propoxy-diphenylmethyl]benzoate

C63H85NO9 — CID 89011735

IUPAC(1,3-dioxoisoindol-2-yl) 4-[2,3-di(hexadecanoyloxy)propoxy-diphenylmethyl]benzoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(c1ccccc1)(c1ccccc1)c1ccc(C(=O)ON2C(=O)c3ccccc3C2=O)cc1)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C63H85NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-43-58(65)70-49-55(72-59(66)44-34-26-24-22-20-18-16-14-12-10-8-6-4-2)50-71-63(52-37-29-27-30-38-52,53-39-31-28-32-40-53)54-47-45-51(46-48-54)62(69)73-64-60(67)56-41-35-36-42-57(56)61(64)68/h27-32,35-42,45-48,55H,3-26,33-34,43-44,49-50H2,1-2H3
InChIKeyIEKCAKPIKYCDFW-UHFFFAOYSA-N
MW1000.37 g/mol
LogP15.78
Rot. Bonds39

About (1,3-dioxoisoindol-2-yl) 4-[2,3-di(hexadecanoyloxy)propoxy-diphenylmethyl]benzoate

(1,3-dioxoisoindol-2-yl) 4-[2,3-di(hexadecanoyloxy)propoxy-diphenylmethyl]benzoate (PubChem CID 89011735) has the molecular formula C63H85NO9 and a molecular weight of 1000.37 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 4-[2,3-di(hexadecanoyloxy)propoxy-diphenylmethyl]benzoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 4-[2,3-di(hexadecanoyloxy)propoxy-diphenylmethyl]benzoate
PubChem CID89011735
Molecular FormulaC63H85NO9
Molecular Weight1000.37 g/mol
Exact Mass999.62
IUPAC Name(1,3-dioxoisoindol-2-yl) 4-[2,3-di(hexadecanoyloxy)propoxy-diphenylmethyl]benzoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(c1ccccc1)(c1ccccc1)c1ccc(C(=O)ON2C(=O)c3ccccc3C2=O)cc1)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C63H85NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-43-58(65)70-49-55(72-59(66)44-34-26-24-22-20-18-16-14-12-10-8-6-4-2)50-71-63(52-37-29-27-30-38-52,53-39-31-28-32-40-53)54-47-45-51(46-48-54)62(69)73-64-60(67)56-41-35-36-42-57(56)61(64)68/h27-32,35-42,45-48,55H,3-26,33-34,43-44,49-50H2,1-2H3
InChIKeyIEKCAKPIKYCDFW-UHFFFAOYSA-N
XLogP15.78
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds39
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001000.37
LogP ≤ 515.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) 4-[2,3-di(hexadecanoyloxy)propoxy-diphenylmethyl]benzoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 4-[2,3-di(hexadecanoyloxy)propoxy-diphenylmethyl]benzoate (CID 89011735) is (1,3-dioxoisoindol-2-yl) 4-[2,3-di(hexadecanoyloxy)propoxy-diphenylmethyl]benzoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 4-[2,3-di(hexadecanoyloxy)propoxy-diphenylmethyl]benzoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 4-[2,3-di(hexadecanoyloxy)propoxy-diphenylmethyl]benzoate is CCCCCCCCCCCCCCCC(=O)OCC(COC(c1ccccc1)(c1ccccc1)c1ccc(C(=O)ON2C(=O)c3ccccc3C2=O)cc1)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 4-[2,3-di(hexadecanoyloxy)propoxy-diphenylmethyl]benzoate?
The InChIKey is IEKCAKPIKYCDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H85NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-43-58(65)70-49-55(72-59(66)44-34-26-24-22-20-18-16-14-12-10-8-6-4-2)50-71-63(52-37-29-27-30-38-52,53-39-31-28-32-40-53)54-47-45-51(46-48-54)62(69)73-64-60(67)56-41-35-36-42-57(56)61(64)68/h27-32,35-42,45-48,55H,3-26,33-34,43-44,49-50H2,1-2H3.
What are the key properties of (1,3-dioxoisoindol-2-yl) 4-[2,3-di(hexadecanoyloxy)propoxy-diphenylmethyl]benzoate?
(1,3-dioxoisoindol-2-yl) 4-[2,3-di(hexadecanoyloxy)propoxy-diphenylmethyl]benzoate has a molecular weight of 1000.37 g/mol, XLogP of 15.78, 39 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) 4-[2,3-di(hexadecanoyloxy)propoxy-diphenylmethyl]benzoate is sourced from PubChem (CID 89011735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).