(1,3-dioxoisoindol-2-yl) 4-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy-diphenylmethyl]benzoate

C46H55NO9 — CID 89032676

IUPAC(1,3-dioxoisoindol-2-yl) 4-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy-diphenylmethyl]benzoate
SMILESCCCCCCCCCCOCCOCCOCCOCCOC(c1ccccc1)(c1ccccc1)c1ccc(C(=O)ON2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C46H55NO9/c1-2-3-4-5-6-7-8-17-28-51-29-30-52-31-32-53-33-34-54-35-36-55-46(38-18-11-9-12-19-38,39-20-13-10-14-21-39)40-26-24-37(25-27-40)45(50)56-47-43(48)41-22-15-16-23-42(41)44(47)49/h9-16,18-27H,2-8,17,28-36H2,1H3
InChIKeyCLQHVMHFYNWMDU-UHFFFAOYSA-N
MW765.94 g/mol
LogP8.57
Rot. Bonds27

About (1,3-dioxoisoindol-2-yl) 4-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy-diphenylmethyl]benzoate

(1,3-dioxoisoindol-2-yl) 4-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy-diphenylmethyl]benzoate (PubChem CID 89032676) has the molecular formula C46H55NO9 and a molecular weight of 765.94 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 4-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy-diphenylmethyl]benzoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 4-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy-diphenylmethyl]benzoate
PubChem CID89032676
Molecular FormulaC46H55NO9
Molecular Weight765.94 g/mol
Exact Mass765.39
IUPAC Name(1,3-dioxoisoindol-2-yl) 4-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy-diphenylmethyl]benzoate
SMILESCCCCCCCCCCOCCOCCOCCOCCOC(c1ccccc1)(c1ccccc1)c1ccc(C(=O)ON2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C46H55NO9/c1-2-3-4-5-6-7-8-17-28-51-29-30-52-31-32-53-33-34-54-35-36-55-46(38-18-11-9-12-19-38,39-20-13-10-14-21-39)40-26-24-37(25-27-40)45(50)56-47-43(48)41-22-15-16-23-42(41)44(47)49/h9-16,18-27H,2-8,17,28-36H2,1H3
InChIKeyCLQHVMHFYNWMDU-UHFFFAOYSA-N
XLogP8.57
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.94
LogP ≤ 58.57
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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Related Compounds

CID 208293
CID 208293
CID 45484197
CID 45484197
CID 10689394
CID 10689394
CID 2764237
CID 2764237
CID 76316069
CID 76316069
CID 164510808
CID 164510808
CID 934401
CID 934401
CID 13939907
CID 13939907
CID 59478288
CID 59478288
CID 341068
CID 341068
CID 11767609
CID 11767609
CID 13939905
CID 13939905

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) 4-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy-diphenylmethyl]benzoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 4-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy-diphenylmethyl]benzoate (CID 89032676) is (1,3-dioxoisoindol-2-yl) 4-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy-diphenylmethyl]benzoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 4-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy-diphenylmethyl]benzoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 4-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy-diphenylmethyl]benzoate is CCCCCCCCCCOCCOCCOCCOCCOC(c1ccccc1)(c1ccccc1)c1ccc(C(=O)ON2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 4-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy-diphenylmethyl]benzoate?
The InChIKey is CLQHVMHFYNWMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55NO9/c1-2-3-4-5-6-7-8-17-28-51-29-30-52-31-32-53-33-34-54-35-36-55-46(38-18-11-9-12-19-38,39-20-13-10-14-21-39)40-26-24-37(25-27-40)45(50)56-47-43(48)41-22-15-16-23-42(41)44(47)49/h9-16,18-27H,2-8,17,28-36H2,1H3.
What are the key properties of (1,3-dioxoisoindol-2-yl) 4-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy-diphenylmethyl]benzoate?
(1,3-dioxoisoindol-2-yl) 4-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy-diphenylmethyl]benzoate has a molecular weight of 765.94 g/mol, XLogP of 8.57, 27 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-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy-diphenylmethyl]benzoate is sourced from PubChem (CID 89032676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).