(2,5-dioxopyrrolidin-1-yl) 6-heptoxynaphthalene-2-carboxylate

C22H25NO5 — CID 21469960

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-heptoxynaphthalene-2-carboxylate
SMILESCCCCCCCOc1ccc2cc(C(=O)ON3C(=O)CCC3=O)ccc2c1
InChIInChI=1S/C22H25NO5/c1-2-3-4-5-6-13-27-19-10-9-16-14-18(8-7-17(16)15-19)22(26)28-23-20(24)11-12-21(23)25/h7-10,14-15H,2-6,11-13H2,1H3
InChIKeyQOKRMRWZUXMUDQ-UHFFFAOYSA-N
MW383.44 g/mol
LogP4.41
Rot. Bonds9

About (2,5-dioxopyrrolidin-1-yl) 6-heptoxynaphthalene-2-carboxylate

(2,5-dioxopyrrolidin-1-yl) 6-heptoxynaphthalene-2-carboxylate (PubChem CID 21469960) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-heptoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-heptoxynaphthalene-2-carboxylate
PubChem CID21469960
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-heptoxynaphthalene-2-carboxylate
SMILESCCCCCCCOc1ccc2cc(C(=O)ON3C(=O)CCC3=O)ccc2c1
InChIInChI=1S/C22H25NO5/c1-2-3-4-5-6-13-27-19-10-9-16-14-18(8-7-17(16)15-19)22(26)28-23-20(24)11-12-21(23)25/h7-10,14-15H,2-6,11-13H2,1H3
InChIKeyQOKRMRWZUXMUDQ-UHFFFAOYSA-N
XLogP4.41
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-heptoxynaphthalene-2-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-heptoxynaphthalene-2-carboxylate (CID 21469960) is (2,5-dioxopyrrolidin-1-yl) 6-heptoxynaphthalene-2-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-heptoxynaphthalene-2-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-heptoxynaphthalene-2-carboxylate is CCCCCCCOc1ccc2cc(C(=O)ON3C(=O)CCC3=O)ccc2c1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-heptoxynaphthalene-2-carboxylate?
The InChIKey is QOKRMRWZUXMUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-2-3-4-5-6-13-27-19-10-9-16-14-18(8-7-17(16)15-19)22(26)28-23-20(24)11-12-21(23)25/h7-10,14-15H,2-6,11-13H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-heptoxynaphthalene-2-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 6-heptoxynaphthalene-2-carboxylate has a molecular weight of 383.44 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-heptoxynaphthalene-2-carboxylate is sourced from PubChem (CID 21469960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).