2-(2,2-dimethoxyethyl)isoindole-1,3-dione;bis(2-[(5-methyl-1,3-dioxan-2-yl)methyl]isoindole-1,3-dione)

C40H43N3O12 — CID 91364719

IUPAC2-(2,2-dimethoxyethyl)isoindole-1,3-dione;bis(2-[(5-methyl-1,3-dioxan-2-yl)methyl]isoindole-1,3-dione)
SMILESCC1COC(CN2C(=O)c3ccccc3C2=O)OC1.CC1COC(CN2C(=O)c3ccccc3C2=O)OC1.COC(CN1C(=O)c2ccccc2C1=O)OC
InChIInChI=1S/2C14H15NO4.C12H13NO4/c2*1-9-7-18-12(19-8-9)6-15-13(16)10-4-2-3-5-11(10)14(15)17;1-16-10(17-2)7-13-11(14)8-5-3-4-6-9(8)12(13)15/h2*2-5,9,12H,6-8H2,1H3;3-6,10H,7H2,1-2H3
InChIKeyZDYGHIJOBHDFHY-UHFFFAOYSA-N
MW757.79 g/mol
LogP3.48
Rot. Bonds8

About 2-(2,2-dimethoxyethyl)isoindole-1,3-dione;bis(2-[(5-methyl-1,3-dioxan-2-yl)methyl]isoindole-1,3-dione)

2-(2,2-dimethoxyethyl)isoindole-1,3-dione;bis(2-[(5-methyl-1,3-dioxan-2-yl)methyl]isoindole-1,3-dione) (PubChem CID 91364719) has the molecular formula C40H43N3O12 and a molecular weight of 757.79 g/mol. Its IUPAC name is 2-(2,2-dimethoxyethyl)isoindole-1,3-dione;bis(2-[(5-methyl-1,3-dioxan-2-yl)methyl]isoindole-1,3-dione).

Molecular Properties

Compound Name2-(2,2-dimethoxyethyl)isoindole-1,3-dione;bis(2-[(5-methyl-1,3-dioxan-2-yl)methyl]isoindole-1,3-dione)
PubChem CID91364719
Molecular FormulaC40H43N3O12
Molecular Weight757.79 g/mol
Exact Mass757.28
IUPAC Name2-(2,2-dimethoxyethyl)isoindole-1,3-dione;bis(2-[(5-methyl-1,3-dioxan-2-yl)methyl]isoindole-1,3-dione)
SMILESCC1COC(CN2C(=O)c3ccccc3C2=O)OC1.CC1COC(CN2C(=O)c3ccccc3C2=O)OC1.COC(CN1C(=O)c2ccccc2C1=O)OC
InChIInChI=1S/2C14H15NO4.C12H13NO4/c2*1-9-7-18-12(19-8-9)6-15-13(16)10-4-2-3-5-11(10)14(15)17;1-16-10(17-2)7-13-11(14)8-5-3-4-6-9(8)12(13)15/h2*2-5,9,12H,6-8H2,1H3;3-6,10H,7H2,1-2H3
InChIKeyZDYGHIJOBHDFHY-UHFFFAOYSA-N
XLogP3.48
TPSA167.52 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.79
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethoxyethyl)isoindole-1,3-dione;bis(2-[(5-methyl-1,3-dioxan-2-yl)methyl]isoindole-1,3-dione)?
The IUPAC name of 2-(2,2-dimethoxyethyl)isoindole-1,3-dione;bis(2-[(5-methyl-1,3-dioxan-2-yl)methyl]isoindole-1,3-dione) (CID 91364719) is 2-(2,2-dimethoxyethyl)isoindole-1,3-dione;bis(2-[(5-methyl-1,3-dioxan-2-yl)methyl]isoindole-1,3-dione).
What is the SMILES notation for 2-(2,2-dimethoxyethyl)isoindole-1,3-dione;bis(2-[(5-methyl-1,3-dioxan-2-yl)methyl]isoindole-1,3-dione)?
The canonical SMILES for 2-(2,2-dimethoxyethyl)isoindole-1,3-dione;bis(2-[(5-methyl-1,3-dioxan-2-yl)methyl]isoindole-1,3-dione) is CC1COC(CN2C(=O)c3ccccc3C2=O)OC1.CC1COC(CN2C(=O)c3ccccc3C2=O)OC1.COC(CN1C(=O)c2ccccc2C1=O)OC.
What is the InChIKey of 2-(2,2-dimethoxyethyl)isoindole-1,3-dione;bis(2-[(5-methyl-1,3-dioxan-2-yl)methyl]isoindole-1,3-dione)?
The InChIKey is ZDYGHIJOBHDFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H15NO4.C12H13NO4/c2*1-9-7-18-12(19-8-9)6-15-13(16)10-4-2-3-5-11(10)14(15)17;1-16-10(17-2)7-13-11(14)8-5-3-4-6-9(8)12(13)15/h2*2-5,9,12H,6-8H2,1H3;3-6,10H,7H2,1-2H3.
What are the key properties of 2-(2,2-dimethoxyethyl)isoindole-1,3-dione;bis(2-[(5-methyl-1,3-dioxan-2-yl)methyl]isoindole-1,3-dione)?
2-(2,2-dimethoxyethyl)isoindole-1,3-dione;bis(2-[(5-methyl-1,3-dioxan-2-yl)methyl]isoindole-1,3-dione) has a molecular weight of 757.79 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethoxyethyl)isoindole-1,3-dione;bis(2-[(5-methyl-1,3-dioxan-2-yl)methyl]isoindole-1,3-dione) is sourced from PubChem (CID 91364719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).