(2,5-dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate

C25H22FNO8S — CID 56591971

About (2,5-dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate (PubChem CID 56591971) has the molecular formula C25H22FNO8S and a molecular weight of 515.52 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate
• PubChem CID: 56591971
• Molecular Formula: C25H22FNO8S
• Molecular Weight: 515.52 g/mol
• Exact Mass: 515.11
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate
• SMILES: CC(=O)Oc1cc2oc(=O)c(-c3ccc(CCCCCC(=O)ON4C(=O)CCC4=O)s3)cc2cc1F
• InChI: InChI=1S/C25H22FNO8S/c1-14(28)33-20-13-19-15(12-18(20)26)11-17(25(32)34-19)21-8-7-16(36-21)5-3-2-4-6-24(31)35-27-22(29)9-10-23(27)30/h7-8,11-13H,2-6,9-10H2,1H3
• InChIKey: BMXRWQHPGNQKBO-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 120.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.52
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate (CID 56591971) is (2,5-dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate is CC(=O)Oc1cc2oc(=O)c(-c3ccc(CCCCCC(=O)ON4C(=O)CCC4=O)s3)cc2cc1F.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate?

The InChIKey is BMXRWQHPGNQKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO8S/c1-14(28)33-20-13-19-15(12-18(20)26)11-17(25(32)34-19)21-8-7-16(36-21)5-3-2-4-6-24(31)35-27-22(29)9-10-23(27)30/h7-8,11-13H,2-6,9-10H2,1H3.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate?

(2,5-dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate has a molecular weight of 515.52 g/mol, XLogP of 4.30, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-6-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate is sourced from PubChem (CID 56591971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).