(2,5-dioxopyrrolidin-1-yl) 4-perylen-3-ylbutanoate

C28H21NO4 — CID 71374516

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-perylen-3-ylbutanoate
SMILESO=C(CCCc1ccc2c3cccc4cccc(c5cccc1c52)c43)ON1C(=O)CCC1=O
InChIInChI=1S/C28H21NO4/c30-24-15-16-25(31)29(24)33-26(32)12-3-5-17-13-14-23-21-10-2-7-18-6-1-9-20(27(18)21)22-11-4-8-19(17)28(22)23/h1-2,4,6-11,13-14H,3,5,12,15-16H2
InChIKeyBLNPWNQHMQAQLB-UHFFFAOYSA-N
MW435.48 g/mol
LogP5.67
Rot. Bonds5

About (2,5-dioxopyrrolidin-1-yl) 4-perylen-3-ylbutanoate

(2,5-dioxopyrrolidin-1-yl) 4-perylen-3-ylbutanoate (PubChem CID 71374516) has the molecular formula C28H21NO4 and a molecular weight of 435.48 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-perylen-3-ylbutanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-perylen-3-ylbutanoate
PubChem CID71374516
Molecular FormulaC28H21NO4
Molecular Weight435.48 g/mol
Exact Mass435.15
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-perylen-3-ylbutanoate
SMILESO=C(CCCc1ccc2c3cccc4cccc(c5cccc1c52)c43)ON1C(=O)CCC1=O
InChIInChI=1S/C28H21NO4/c30-24-15-16-25(31)29(24)33-26(32)12-3-5-17-13-14-23-21-10-2-7-18-6-1-9-20(27(18)21)22-11-4-8-19(17)28(22)23/h1-2,4,6-11,13-14H,3,5,12,15-16H2
InChIKeyBLNPWNQHMQAQLB-UHFFFAOYSA-N
XLogP5.67
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.48
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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) 8-perylen-1-yloctanoate
CID 87459608
13-perylen-3-yltridecanoic acid
CID 71347967
3-perylen-3-ylpropanamide
CID 149172575
methyl 4-(9,10-dibromoperylen-3-yl)butanoate
CID 155206199
6-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]naphthalene-1-sulfonic acid;4-(5-sulfonaphthalen-2-yl)butanoic acid;bis(sulfur trioxide)
CID 158855976
(2,5-dioxopyrrolidin-1-yl) 4-iodobutanoate
CID 86194285
(2-oxo-5-sulfanylidenepyrrolidin-1-yl) 4-[2-(2,5-dioxopyrrol-1-yl)phenyl]butanoate
CID 174991174
(2,5-dioxopyrrolidin-1-yl) 4-phosphanylbutanoate
CID 88947162
(2,5-dioxopyrrolidin-1-yl) 4-cyclopenta-1,4-dien-1-ylbutanoate
CID 154973989
4-(4,5-dioxopyren-1-yl)butanoic acid
CID 174341530
(2,5-dioxopyrrolidin-1-yl) 8-oxo-10-phenyldecanoate
CID 58482193
4-pyren-1-ylbutanoic acid
CID 158173508

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-perylen-3-ylbutanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-perylen-3-ylbutanoate (CID 71374516) is (2,5-dioxopyrrolidin-1-yl) 4-perylen-3-ylbutanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-perylen-3-ylbutanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-perylen-3-ylbutanoate is O=C(CCCc1ccc2c3cccc4cccc(c5cccc1c52)c43)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-perylen-3-ylbutanoate?
The InChIKey is BLNPWNQHMQAQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO4/c30-24-15-16-25(31)29(24)33-26(32)12-3-5-17-13-14-23-21-10-2-7-18-6-1-9-20(27(18)21)22-11-4-8-19(17)28(22)23/h1-2,4,6-11,13-14H,3,5,12,15-16H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-perylen-3-ylbutanoate?
(2,5-dioxopyrrolidin-1-yl) 4-perylen-3-ylbutanoate has a molecular weight of 435.48 g/mol, XLogP of 5.67, 5 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) 4-perylen-3-ylbutanoate is sourced from PubChem (CID 71374516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).