(2,5-dioxopyrrolidin-1-yl) 8-perylen-1-yloctanoate

C32H29NO4 — CID 87459608

IUPAC(2,5-dioxopyrrolidin-1-yl) 8-perylen-1-yloctanoate
SMILESO=C(CCCCCCCc1ccc2cccc3c4cccc5cccc(c1c23)c54)ON1C(=O)CCC1=O
InChIInChI=1S/C32H29NO4/c34-27-19-20-28(35)33(27)37-29(36)16-5-3-1-2-4-9-22-17-18-23-12-7-14-25-24-13-6-10-21-11-8-15-26(30(21)24)32(22)31(23)25/h6-8,10-15,17-18H,1-5,9,16,19-20H2
InChIKeyJFOGCVGKLLDFCE-UHFFFAOYSA-N
MW491.59 g/mol
LogP7.23
Rot. Bonds9

About (2,5-dioxopyrrolidin-1-yl) 8-perylen-1-yloctanoate

(2,5-dioxopyrrolidin-1-yl) 8-perylen-1-yloctanoate (PubChem CID 87459608) has the molecular formula C32H29NO4 and a molecular weight of 491.59 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 8-perylen-1-yloctanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 8-perylen-1-yloctanoate
PubChem CID87459608
Molecular FormulaC32H29NO4
Molecular Weight491.59 g/mol
Exact Mass491.21
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 8-perylen-1-yloctanoate
SMILESO=C(CCCCCCCc1ccc2cccc3c4cccc5cccc(c1c23)c54)ON1C(=O)CCC1=O
InChIInChI=1S/C32H29NO4/c34-27-19-20-28(35)33(27)37-29(36)16-5-3-1-2-4-9-22-17-18-23-12-7-14-25-24-13-6-10-21-11-8-15-26(30(21)24)32(22)31(23)25/h6-8,10-15,17-18H,1-5,9,16,19-20H2
InChIKeyJFOGCVGKLLDFCE-UHFFFAOYSA-N
XLogP7.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 57.23
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 4-perylen-3-ylbutanoate
CID 71374516
2-methylidene-5-perylen-1-ylpentanoic acid
CID 21072195
(2,5-dioxopyrrolidin-1-yl) 8-oxo-10-phenyldecanoate
CID 58482193
(2,5-dioxopyrrolidin-1-yl) 9-amino-9-oxononanoate
CID 142436920
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
23-(2,5-dioxopyrrolidin-1-yl)oxy-23-oxotricosanoic acid
CID 155487576
(2,5-dioxopyrrolidin-1-yl) 11-bromoundecanoate
CID 131750156
(2,5-dioxopyrrolidin-1-yl) pentadecanoate
CID 13377057
(2,5-dioxopyrrolidin-1-yl) 8-oxononanoate
CID 88976208
(2,5-dioxopyrrolidin-1-yl) 7-(4-azido-2-nitrophenyl)heptanoate
CID 158500835
(2,5-dioxopyrrolidin-1-yl) 5-aminopentanoate
CID 129055925
(2,5-dioxopyrrolidin-1-yl) 4-iodobutanoate
CID 86194285

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 8-perylen-1-yloctanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 8-perylen-1-yloctanoate (CID 87459608) is (2,5-dioxopyrrolidin-1-yl) 8-perylen-1-yloctanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 8-perylen-1-yloctanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 8-perylen-1-yloctanoate is O=C(CCCCCCCc1ccc2cccc3c4cccc5cccc(c1c23)c54)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 8-perylen-1-yloctanoate?
The InChIKey is JFOGCVGKLLDFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO4/c34-27-19-20-28(35)33(27)37-29(36)16-5-3-1-2-4-9-22-17-18-23-12-7-14-25-24-13-6-10-21-11-8-15-26(30(21)24)32(22)31(23)25/h6-8,10-15,17-18H,1-5,9,16,19-20H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 8-perylen-1-yloctanoate?
(2,5-dioxopyrrolidin-1-yl) 8-perylen-1-yloctanoate has a molecular weight of 491.59 g/mol, XLogP of 7.23, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 8-perylen-1-yloctanoate is sourced from PubChem (CID 87459608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).