2-[1,3-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]propoxy]propan-2-yloxy]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

C42H59N3O15 — CID 22084345

IUPAC2-[1,3-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]propoxy]propan-2-yloxy]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCC(COCC(COCC(C)OC(=O)CCCCCN1C(=O)C=CC1=O)OC(C)COC(=O)CCCCCN1C(=O)C=CC1=O)OC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C42H59N3O15/c1-30(59-41(53)14-8-5-11-23-44-36(48)18-19-37(44)49)25-55-28-33(58-32(3)27-57-40(52)13-7-4-10-22-43-34(46)16-17-35(43)47)29-56-26-31(2)60-42(54)15-9-6-12-24-45-38(50)20-21-39(45)51/h16-21,30-33H,4-15,22-29H2,1-3H3
InChIKeyGZWZDJVYJOHBEH-UHFFFAOYSA-N
MW845.94 g/mol
LogP2.66
Rot. Bonds32

About 2-[1,3-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]propoxy]propan-2-yloxy]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate

2-[1,3-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]propoxy]propan-2-yloxy]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (PubChem CID 22084345) has the molecular formula C42H59N3O15 and a molecular weight of 845.94 g/mol. Its IUPAC name is 2-[1,3-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]propoxy]propan-2-yloxy]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.

Molecular Properties

Compound Name2-[1,3-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]propoxy]propan-2-yloxy]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
PubChem CID22084345
Molecular FormulaC42H59N3O15
Molecular Weight845.94 g/mol
Exact Mass845.39
IUPAC Name2-[1,3-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]propoxy]propan-2-yloxy]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
SMILESCC(COCC(COCC(C)OC(=O)CCCCCN1C(=O)C=CC1=O)OC(C)COC(=O)CCCCCN1C(=O)C=CC1=O)OC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C42H59N3O15/c1-30(59-41(53)14-8-5-11-23-44-36(48)18-19-37(44)49)25-55-28-33(58-32(3)27-57-40(52)13-7-4-10-22-43-34(46)16-17-35(43)47)29-56-26-31(2)60-42(54)15-9-6-12-24-45-38(50)20-21-39(45)51/h16-21,30-33H,4-15,22-29H2,1-3H3
InChIKeyGZWZDJVYJOHBEH-UHFFFAOYSA-N
XLogP2.66
TPSA218.73 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds32
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.94
LogP ≤ 52.66
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'}

Analyze 2-[1,3-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]propoxy]propan-2-yloxy]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]propoxy]propan-2-yloxy]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The IUPAC name of 2-[1,3-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]propoxy]propan-2-yloxy]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate (CID 22084345) is 2-[1,3-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]propoxy]propan-2-yloxy]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate.
What is the SMILES notation for 2-[1,3-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]propoxy]propan-2-yloxy]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The canonical SMILES for 2-[1,3-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]propoxy]propan-2-yloxy]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is CC(COCC(COCC(C)OC(=O)CCCCCN1C(=O)C=CC1=O)OC(C)COC(=O)CCCCCN1C(=O)C=CC1=O)OC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 2-[1,3-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]propoxy]propan-2-yloxy]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
The InChIKey is GZWZDJVYJOHBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H59N3O15/c1-30(59-41(53)14-8-5-11-23-44-36(48)18-19-37(44)49)25-55-28-33(58-32(3)27-57-40(52)13-7-4-10-22-43-34(46)16-17-35(43)47)29-56-26-31(2)60-42(54)15-9-6-12-24-45-38(50)20-21-39(45)51/h16-21,30-33H,4-15,22-29H2,1-3H3.
What are the key properties of 2-[1,3-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]propoxy]propan-2-yloxy]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate?
2-[1,3-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]propoxy]propan-2-yloxy]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate has a molecular weight of 845.94 g/mol, XLogP of 2.66, 32 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-bis[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]propoxy]propan-2-yloxy]propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate is sourced from PubChem (CID 22084345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).