bis[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] carbonate

C23H28N2O7 — CID 57225103

IUPACbis[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] carbonate
SMILESO=C(OC1CCC(CN2C(=O)C=CC2=O)CC1)OC1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C23H28N2O7/c26-19-9-10-20(27)24(19)13-15-1-5-17(6-2-15)31-23(30)32-18-7-3-16(4-8-18)14-25-21(28)11-12-22(25)29/h9-12,15-18H,1-8,13-14H2
InChIKeyRDUJGQPSAPPYGE-UHFFFAOYSA-N
MW444.48 g/mol
LogP2.11
Rot. Bonds6

About bis[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] carbonate

bis[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] carbonate (PubChem CID 57225103) has the molecular formula C23H28N2O7 and a molecular weight of 444.48 g/mol. Its IUPAC name is bis[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] carbonate.

Molecular Properties

Compound Namebis[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] carbonate
PubChem CID57225103
Molecular FormulaC23H28N2O7
Molecular Weight444.48 g/mol
Exact Mass444.19
IUPAC Namebis[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] carbonate
SMILESO=C(OC1CCC(CN2C(=O)C=CC2=O)CC1)OC1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C23H28N2O7/c26-19-9-10-20(27)24(19)13-15-1-5-17(6-2-15)31-23(30)32-18-7-3-16(4-8-18)14-25-21(28)11-12-22(25)29/h9-12,15-18H,1-8,13-14H2
InChIKeyRDUJGQPSAPPYGE-UHFFFAOYSA-N
XLogP2.11
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] N-aminocarbamate
CID 134348907
(2,5-dioxopyrrol-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 11652864
4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide
CID 4200874
4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;methane;propan-2-one
CID 143503525
sulfo 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 54540677
N-cyclodecyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide
CID 138492356
CID 158801537
CID 158801537
N-(2,2-dimethylpropyl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide;ethane
CID 145240187
(2,5-dioxopyrrolidin-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate;ethane
CID 143724509
(2,5-dioxopyrrolidin-3-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 67940073
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(N'-methylcarbamimidoyl)cyclohexane-1-carboxamide
CID 89404221
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide
CID 130219574

Frequently Asked Questions

What is the IUPAC name of bis[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] carbonate?
The IUPAC name of bis[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] carbonate (CID 57225103) is bis[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] carbonate.
What is the SMILES notation for bis[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] carbonate?
The canonical SMILES for bis[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] carbonate is O=C(OC1CCC(CN2C(=O)C=CC2=O)CC1)OC1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of bis[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] carbonate?
The InChIKey is RDUJGQPSAPPYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O7/c26-19-9-10-20(27)24(19)13-15-1-5-17(6-2-15)31-23(30)32-18-7-3-16(4-8-18)14-25-21(28)11-12-22(25)29/h9-12,15-18H,1-8,13-14H2.
What are the key properties of bis[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] carbonate?
bis[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] carbonate has a molecular weight of 444.48 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl] carbonate is sourced from PubChem (CID 57225103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).