3,4-dibutyl-1-[2-(3,4-dibutyl-2,5-dioxopyrrol-1-yl)ethyl]pyrrole-2,5-dione

C26H40N2O4 — CID 57155973

IUPAC3,4-dibutyl-1-[2-(3,4-dibutyl-2,5-dioxopyrrol-1-yl)ethyl]pyrrole-2,5-dione
SMILESCCCCC1=C(CCCC)C(=O)N(CCN2C(=O)C(CCCC)=C(CCCC)C2=O)C1=O
InChIInChI=1S/C26H40N2O4/c1-5-9-13-19-20(14-10-6-2)24(30)27(23(19)29)17-18-28-25(31)21(15-11-7-3)22(26(28)32)16-12-8-4/h5-18H2,1-4H3
InChIKeyNIFJTJXQKYBEES-UHFFFAOYSA-N
MW444.62 g/mol
LogP5.08
Rot. Bonds15

About 3,4-dibutyl-1-[2-(3,4-dibutyl-2,5-dioxopyrrol-1-yl)ethyl]pyrrole-2,5-dione

3,4-dibutyl-1-[2-(3,4-dibutyl-2,5-dioxopyrrol-1-yl)ethyl]pyrrole-2,5-dione (PubChem CID 57155973) has the molecular formula C26H40N2O4 and a molecular weight of 444.62 g/mol. Its IUPAC name is 3,4-dibutyl-1-[2-(3,4-dibutyl-2,5-dioxopyrrol-1-yl)ethyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-dibutyl-1-[2-(3,4-dibutyl-2,5-dioxopyrrol-1-yl)ethyl]pyrrole-2,5-dione
PubChem CID57155973
Molecular FormulaC26H40N2O4
Molecular Weight444.62 g/mol
Exact Mass444.30
IUPAC Name3,4-dibutyl-1-[2-(3,4-dibutyl-2,5-dioxopyrrol-1-yl)ethyl]pyrrole-2,5-dione
SMILESCCCCC1=C(CCCC)C(=O)N(CCN2C(=O)C(CCCC)=C(CCCC)C2=O)C1=O
InChIInChI=1S/C26H40N2O4/c1-5-9-13-19-20(14-10-6-2)24(30)27(23(19)29)17-18-28-25(31)21(15-11-7-3)22(26(28)32)16-12-8-4/h5-18H2,1-4H3
InChIKeyNIFJTJXQKYBEES-UHFFFAOYSA-N
XLogP5.08
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dibutyl-1-[2-(3,4-dibutyl-2,5-dioxopyrrol-1-yl)ethyl]pyrrole-2,5-dione?
The IUPAC name of 3,4-dibutyl-1-[2-(3,4-dibutyl-2,5-dioxopyrrol-1-yl)ethyl]pyrrole-2,5-dione (CID 57155973) is 3,4-dibutyl-1-[2-(3,4-dibutyl-2,5-dioxopyrrol-1-yl)ethyl]pyrrole-2,5-dione.
What is the SMILES notation for 3,4-dibutyl-1-[2-(3,4-dibutyl-2,5-dioxopyrrol-1-yl)ethyl]pyrrole-2,5-dione?
The canonical SMILES for 3,4-dibutyl-1-[2-(3,4-dibutyl-2,5-dioxopyrrol-1-yl)ethyl]pyrrole-2,5-dione is CCCCC1=C(CCCC)C(=O)N(CCN2C(=O)C(CCCC)=C(CCCC)C2=O)C1=O.
What is the InChIKey of 3,4-dibutyl-1-[2-(3,4-dibutyl-2,5-dioxopyrrol-1-yl)ethyl]pyrrole-2,5-dione?
The InChIKey is NIFJTJXQKYBEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O4/c1-5-9-13-19-20(14-10-6-2)24(30)27(23(19)29)17-18-28-25(31)21(15-11-7-3)22(26(28)32)16-12-8-4/h5-18H2,1-4H3.
What are the key properties of 3,4-dibutyl-1-[2-(3,4-dibutyl-2,5-dioxopyrrol-1-yl)ethyl]pyrrole-2,5-dione?
3,4-dibutyl-1-[2-(3,4-dibutyl-2,5-dioxopyrrol-1-yl)ethyl]pyrrole-2,5-dione has a molecular weight of 444.62 g/mol, XLogP of 5.08, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibutyl-1-[2-(3,4-dibutyl-2,5-dioxopyrrol-1-yl)ethyl]pyrrole-2,5-dione is sourced from PubChem (CID 57155973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).