3-hexyl-1-[2-(3-hexyl-2,5-dioxopyrrol-1-yl)phenyl]pyrrole-2,5-dione

C26H32N2O4 — CID 57273700

IUPAC3-hexyl-1-[2-(3-hexyl-2,5-dioxopyrrol-1-yl)phenyl]pyrrole-2,5-dione
SMILESCCCCCCC1=CC(=O)N(c2ccccc2N2C(=O)C=C(CCCCCC)C2=O)C1=O
InChIInChI=1S/C26H32N2O4/c1-3-5-7-9-13-19-17-23(29)27(25(19)31)21-15-11-12-16-22(21)28-24(30)18-20(26(28)32)14-10-8-6-4-2/h11-12,15-18H,3-10,13-14H2,1-2H3
InChIKeyUZVRPTGIKZVWOR-UHFFFAOYSA-N
MW436.55 g/mol
LogP5.23
Rot. Bonds12

About 3-hexyl-1-[2-(3-hexyl-2,5-dioxopyrrol-1-yl)phenyl]pyrrole-2,5-dione

3-hexyl-1-[2-(3-hexyl-2,5-dioxopyrrol-1-yl)phenyl]pyrrole-2,5-dione (PubChem CID 57273700) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is 3-hexyl-1-[2-(3-hexyl-2,5-dioxopyrrol-1-yl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-hexyl-1-[2-(3-hexyl-2,5-dioxopyrrol-1-yl)phenyl]pyrrole-2,5-dione
PubChem CID57273700
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name3-hexyl-1-[2-(3-hexyl-2,5-dioxopyrrol-1-yl)phenyl]pyrrole-2,5-dione
SMILESCCCCCCC1=CC(=O)N(c2ccccc2N2C(=O)C=C(CCCCCC)C2=O)C1=O
InChIInChI=1S/C26H32N2O4/c1-3-5-7-9-13-19-17-23(29)27(25(19)31)21-15-11-12-16-22(21)28-24(30)18-20(26(28)32)14-10-8-6-4-2/h11-12,15-18H,3-10,13-14H2,1-2H3
InChIKeyUZVRPTGIKZVWOR-UHFFFAOYSA-N
XLogP5.23
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-heptyl-1-[[2-[(3-heptyl-2,5-dioxopyrrol-1-yl)methyl]phenyl]methyl]pyrrole-2,5-dione
CID 57054989
1-[[2-[(2,5-dioxo-3-tetradecylpyrrol-1-yl)methyl]phenyl]methyl]-3-tetradecylpyrrole-2,5-dione
CID 57059146
(5Z)-5-(bromomethylidene)-4-hexyl-1-phenylpyrrol-2-one
CID 10088226
3-decyl-2,5-dioxopyrrole-1-carboxamide
CID 139748000
2-(2-hexylphenyl)isoindole-1,3-dione
CID 10638446
3-methyl-1-(2-propylphenyl)pyrrole-2,5-dione
CID 60975787
4-hexyl-1-methyl-5-sulfanylidenepyrrol-2-one
CID 141292545
1-benzyl-5-(dibromomethylidene)-3-hexylpyrrol-2-one
CID 10365178
2-hexylnaphthalene-1,4-dione
CID 14200725
2-heptylnaphthalene-1,4-dione
CID 3016258
2,5-dipentylcyclohexa-2,5-diene-1,4-dione
CID 11149332
2,6-diheptylcyclohexa-2,5-diene-1,4-dione
CID 169217749

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-1-[2-(3-hexyl-2,5-dioxopyrrol-1-yl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-hexyl-1-[2-(3-hexyl-2,5-dioxopyrrol-1-yl)phenyl]pyrrole-2,5-dione (CID 57273700) is 3-hexyl-1-[2-(3-hexyl-2,5-dioxopyrrol-1-yl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-hexyl-1-[2-(3-hexyl-2,5-dioxopyrrol-1-yl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-hexyl-1-[2-(3-hexyl-2,5-dioxopyrrol-1-yl)phenyl]pyrrole-2,5-dione is CCCCCCC1=CC(=O)N(c2ccccc2N2C(=O)C=C(CCCCCC)C2=O)C1=O.
What is the InChIKey of 3-hexyl-1-[2-(3-hexyl-2,5-dioxopyrrol-1-yl)phenyl]pyrrole-2,5-dione?
The InChIKey is UZVRPTGIKZVWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-3-5-7-9-13-19-17-23(29)27(25(19)31)21-15-11-12-16-22(21)28-24(30)18-20(26(28)32)14-10-8-6-4-2/h11-12,15-18H,3-10,13-14H2,1-2H3.
What are the key properties of 3-hexyl-1-[2-(3-hexyl-2,5-dioxopyrrol-1-yl)phenyl]pyrrole-2,5-dione?
3-hexyl-1-[2-(3-hexyl-2,5-dioxopyrrol-1-yl)phenyl]pyrrole-2,5-dione has a molecular weight of 436.55 g/mol, XLogP of 5.23, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-1-[2-(3-hexyl-2,5-dioxopyrrol-1-yl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 57273700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).