2-[2,2-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethoxymethyl]butoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

C42H59N3O15 — CID 22084346

IUPAC2-[2,2-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethoxymethyl]butoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCCC(COCCOC(=O)CCCCCN1C(=O)C=CC1=O)(COCCOC(=O)CCCCCN1C(=O)C=CC1=O)COCCOC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C42H59N3O15/c1-2-42(30-55-24-27-58-39(52)12-6-3-9-21-43-33(46)15-16-34(43)47,31-56-25-28-59-40(53)13-7-4-10-22-44-35(48)17-18-36(44)49)32-57-26-29-60-41(54)14-8-5-11-23-45-37(50)19-20-38(45)51/h15-20H,2-14,21-32H2,1H3
InChIKeyVOXSJJQVUSWOCR-UHFFFAOYSA-N
MW845.94 g/mol
LogP2.52
Rot. Bonds34

About 2-[2,2-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethoxymethyl]butoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

2-[2,2-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethoxymethyl]butoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 22084346) has the molecular formula C42H59N3O15 and a molecular weight of 845.94 g/mol. Its IUPAC name is 2-[2,2-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethoxymethyl]butoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Name2-[2,2-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethoxymethyl]butoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID22084346
Molecular FormulaC42H59N3O15
Molecular Weight845.94 g/mol
Exact Mass845.39
IUPAC Name2-[2,2-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethoxymethyl]butoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCCC(COCCOC(=O)CCCCCN1C(=O)C=CC1=O)(COCCOC(=O)CCCCCN1C(=O)C=CC1=O)COCCOC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C42H59N3O15/c1-2-42(30-55-24-27-58-39(52)12-6-3-9-21-43-33(46)15-16-34(43)47,31-56-25-28-59-40(53)13-7-4-10-22-44-35(48)17-18-36(44)49)32-57-26-29-60-41(54)14-8-5-11-23-45-37(50)19-20-38(45)51/h15-20H,2-14,21-32H2,1H3
InChIKeyVOXSJJQVUSWOCR-UHFFFAOYSA-N
XLogP2.52
TPSA218.73 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds34
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.94
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethoxymethyl]butoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of 2-[2,2-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethoxymethyl]butoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 22084346) is 2-[2,2-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethoxymethyl]butoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for 2-[2,2-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethoxymethyl]butoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for 2-[2,2-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethoxymethyl]butoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is CCC(COCCOC(=O)CCCCCN1C(=O)C=CC1=O)(COCCOC(=O)CCCCCN1C(=O)C=CC1=O)COCCOC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 2-[2,2-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethoxymethyl]butoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is VOXSJJQVUSWOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H59N3O15/c1-2-42(30-55-24-27-58-39(52)12-6-3-9-21-43-33(46)15-16-34(43)47,31-56-25-28-59-40(53)13-7-4-10-22-44-35(48)17-18-36(44)49)32-57-26-29-60-41(54)14-8-5-11-23-45-37(50)19-20-38(45)51/h15-20H,2-14,21-32H2,1H3.
What are the key properties of 2-[2,2-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethoxymethyl]butoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
2-[2,2-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethoxymethyl]butoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 845.94 g/mol, XLogP of 2.52, 34 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]ethoxymethyl]butoxy]ethyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 22084346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).