2-[1,3-bis[2-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]ethoxy]-2-[2-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]ethoxymethyl]propan-2-yl]oxyethyl 2-(2,5-dioxopyrrol-1-yl)acetate

C36H44N4O20 — CID 20747703

IUPAC2-[1,3-bis[2-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]ethoxy]-2-[2-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]ethoxymethyl]propan-2-yl]oxyethyl 2-(2,5-dioxopyrrol-1-yl)acetate
SMILESO=C(CN1C(=O)C=CC1=O)OCCOC(COCCOCOCN1C(=O)C=CC1=O)(COCCOCOCN1C(=O)C=CC1=O)COCCOCOCN1C(=O)C=CC1=O
InChIInChI=1S/C36H44N4O20/c41-27-1-2-28(42)37(27)17-35(49)59-15-16-60-36(18-50-9-12-53-24-56-21-38-29(43)3-4-30(38)44,19-51-10-13-54-25-57-22-39-31(45)5-6-32(39)46)20-52-11-14-55-26-58-23-40-33(47)7-8-34(40)48/h1-8H,9-26H2
InChIKeyIFZONAOKGVSQKH-UHFFFAOYSA-N
MW852.76 g/mol
LogP-3.12
Rot. Bonds33

About 2-[1,3-bis[2-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]ethoxy]-2-[2-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]ethoxymethyl]propan-2-yl]oxyethyl 2-(2,5-dioxopyrrol-1-yl)acetate

2-[1,3-bis[2-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]ethoxy]-2-[2-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]ethoxymethyl]propan-2-yl]oxyethyl 2-(2,5-dioxopyrrol-1-yl)acetate (PubChem CID 20747703) has the molecular formula C36H44N4O20 and a molecular weight of 852.76 g/mol. Its IUPAC name is 2-[1,3-bis[2-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]ethoxy]-2-[2-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]ethoxymethyl]propan-2-yl]oxyethyl 2-(2,5-dioxopyrrol-1-yl)acetate.

Molecular Properties

Compound Name2-[1,3-bis[2-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]ethoxy]-2-[2-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]ethoxymethyl]propan-2-yl]oxyethyl 2-(2,5-dioxopyrrol-1-yl)acetate
PubChem CID20747703
Molecular FormulaC36H44N4O20
Molecular Weight852.76 g/mol
Exact Mass852.25
IUPAC Name2-[1,3-bis[2-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]ethoxy]-2-[2-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]ethoxymethyl]propan-2-yl]oxyethyl 2-(2,5-dioxopyrrol-1-yl)acetate
SMILESO=C(CN1C(=O)C=CC1=O)OCCOC(COCCOCOCN1C(=O)C=CC1=O)(COCCOCOCN1C(=O)C=CC1=O)COCCOCOCN1C(=O)C=CC1=O
InChIInChI=1S/C36H44N4O20/c41-27-1-2-28(42)37(27)17-35(49)59-15-16-60-36(18-50-9-12-53-24-56-21-38-29(43)3-4-30(38)44,19-51-10-13-54-25-57-22-39-31(45)5-6-32(39)46)20-52-11-14-55-26-58-23-40-33(47)7-8-34(40)48/h1-8H,9-26H2
InChIKeyIFZONAOKGVSQKH-UHFFFAOYSA-N
XLogP-3.12
TPSA268.12 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds33
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.76
LogP ≤ 5-3.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[1,3-bis[2-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]ethoxy]-2-[2-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]ethoxymethyl]propan-2-yl]oxyethyl 2-(2,5-dioxopyrrol-1-yl)acetate?
The IUPAC name of 2-[1,3-bis[2-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]ethoxy]-2-[2-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]ethoxymethyl]propan-2-yl]oxyethyl 2-(2,5-dioxopyrrol-1-yl)acetate (CID 20747703) is 2-[1,3-bis[2-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]ethoxy]-2-[2-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]ethoxymethyl]propan-2-yl]oxyethyl 2-(2,5-dioxopyrrol-1-yl)acetate.
What is the SMILES notation for 2-[1,3-bis[2-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]ethoxy]-2-[2-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]ethoxymethyl]propan-2-yl]oxyethyl 2-(2,5-dioxopyrrol-1-yl)acetate?
The canonical SMILES for 2-[1,3-bis[2-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]ethoxy]-2-[2-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]ethoxymethyl]propan-2-yl]oxyethyl 2-(2,5-dioxopyrrol-1-yl)acetate is O=C(CN1C(=O)C=CC1=O)OCCOC(COCCOCOCN1C(=O)C=CC1=O)(COCCOCOCN1C(=O)C=CC1=O)COCCOCOCN1C(=O)C=CC1=O.
What is the InChIKey of 2-[1,3-bis[2-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]ethoxy]-2-[2-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]ethoxymethyl]propan-2-yl]oxyethyl 2-(2,5-dioxopyrrol-1-yl)acetate?
The InChIKey is IFZONAOKGVSQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O20/c41-27-1-2-28(42)37(27)17-35(49)59-15-16-60-36(18-50-9-12-53-24-56-21-38-29(43)3-4-30(38)44,19-51-10-13-54-25-57-22-39-31(45)5-6-32(39)46)20-52-11-14-55-26-58-23-40-33(47)7-8-34(40)48/h1-8H,9-26H2.
What are the key properties of 2-[1,3-bis[2-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]ethoxy]-2-[2-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]ethoxymethyl]propan-2-yl]oxyethyl 2-(2,5-dioxopyrrol-1-yl)acetate?
2-[1,3-bis[2-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]ethoxy]-2-[2-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]ethoxymethyl]propan-2-yl]oxyethyl 2-(2,5-dioxopyrrol-1-yl)acetate has a molecular weight of 852.76 g/mol, XLogP of -3.12, 33 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-bis[2-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]ethoxy]-2-[2-[(2,5-dioxopyrrol-1-yl)methoxymethoxy]ethoxymethyl]propan-2-yl]oxyethyl 2-(2,5-dioxopyrrol-1-yl)acetate is sourced from PubChem (CID 20747703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).