7-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]naphthalen-1-yl]oxyheptanoic acid

C22H25NO5 — CID 71156408

IUPAC7-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]naphthalen-1-yl]oxyheptanoic acid
SMILESO=C(O)CCCCCCOc1ccc(CC2CC(=O)NC2=O)c2ccccc12
InChIInChI=1S/C22H25NO5/c24-20-14-16(22(27)23-20)13-15-10-11-19(18-8-5-4-7-17(15)18)28-12-6-2-1-3-9-21(25)26/h4-5,7-8,10-11,16H,1-3,6,9,12-14H2,(H,25,26)(H,23,24,27)
InChIKeyYGTFQKQJUVDOIZ-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.46
Rot. Bonds10

About 7-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]naphthalen-1-yl]oxyheptanoic acid

7-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]naphthalen-1-yl]oxyheptanoic acid (PubChem CID 71156408) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is 7-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]naphthalen-1-yl]oxyheptanoic acid.

Molecular Properties

Compound Name7-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]naphthalen-1-yl]oxyheptanoic acid
PubChem CID71156408
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name7-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]naphthalen-1-yl]oxyheptanoic acid
SMILESO=C(O)CCCCCCOc1ccc(CC2CC(=O)NC2=O)c2ccccc12
InChIInChI=1S/C22H25NO5/c24-20-14-16(22(27)23-20)13-15-10-11-19(18-8-5-4-7-17(15)18)28-12-6-2-1-3-9-21(25)26/h4-5,7-8,10-11,16H,1-3,6,9,12-14H2,(H,25,26)(H,23,24,27)
InChIKeyYGTFQKQJUVDOIZ-UHFFFAOYSA-N
XLogP3.46
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.46
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]naphthalen-1-yl]oxyheptanoic acid?
The IUPAC name of 7-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]naphthalen-1-yl]oxyheptanoic acid (CID 71156408) is 7-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]naphthalen-1-yl]oxyheptanoic acid.
What is the SMILES notation for 7-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]naphthalen-1-yl]oxyheptanoic acid?
The canonical SMILES for 7-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]naphthalen-1-yl]oxyheptanoic acid is O=C(O)CCCCCCOc1ccc(CC2CC(=O)NC2=O)c2ccccc12.
What is the InChIKey of 7-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]naphthalen-1-yl]oxyheptanoic acid?
The InChIKey is YGTFQKQJUVDOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c24-20-14-16(22(27)23-20)13-15-10-11-19(18-8-5-4-7-17(15)18)28-12-6-2-1-3-9-21(25)26/h4-5,7-8,10-11,16H,1-3,6,9,12-14H2,(H,25,26)(H,23,24,27).
What are the key properties of 7-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]naphthalen-1-yl]oxyheptanoic acid?
7-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]naphthalen-1-yl]oxyheptanoic acid has a molecular weight of 383.44 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(2,5-dioxopyrrolidin-3-yl)methyl]naphthalen-1-yl]oxyheptanoic acid is sourced from PubChem (CID 71156408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).