(2,5-dioxopyrrolidin-1-yl) 6-[5-[7-(acetyloxymethoxy)-6,8-difluoro-4-methyl-2-oxochromen-3-yl]furan-2-yl]hexanoate

C27H25F2NO10 — CID 58571987

About (2,5-dioxopyrrolidin-1-yl) 6-[5-[7-(acetyloxymethoxy)-6,8-difluoro-4-methyl-2-oxochromen-3-yl]furan-2-yl]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[5-[7-(acetyloxymethoxy)-6,8-difluoro-4-methyl-2-oxochromen-3-yl]furan-2-yl]hexanoate (PubChem CID 58571987) has the molecular formula C27H25F2NO10 and a molecular weight of 561.49 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[5-[7-(acetyloxymethoxy)-6,8-difluoro-4-methyl-2-oxochromen-3-yl]furan-2-yl]hexanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[5-[7-(acetyloxymethoxy)-6,8-difluoro-4-methyl-2-oxochromen-3-yl]furan-2-yl]hexanoate
• PubChem CID: 58571987
• Molecular Formula: C27H25F2NO10
• Molecular Weight: 561.49 g/mol
• Exact Mass: 561.14
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[5-[7-(acetyloxymethoxy)-6,8-difluoro-4-methyl-2-oxochromen-3-yl]furan-2-yl]hexanoate
• SMILES: CC(=O)OCOc1c(F)cc2c(C)c(-c3ccc(CCCCCC(=O)ON4C(=O)CCC4=O)o3)c(=O)oc2c1F
• InChI: InChI=1S/C27H25F2NO10/c1-14-17-12-18(28)26(37-13-36-15(2)31)24(29)25(17)39-27(35)23(14)19-9-8-16(38-19)6-4-3-5-7-22(34)40-30-20(32)10-11-21(30)33/h8-9,12H,3-7,10-11,13H2,1-2H3
• InChIKey: BZUJCVGUMPBDJO-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 142.56 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.49
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-(acetyloxymethoxy)-6,8-difluoro-4-methyl-2-oxochromen-3-yl]furan-2-yl]hexanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[5-[7-(acetyloxymethoxy)-6,8-difluoro-4-methyl-2-oxochromen-3-yl]furan-2-yl]hexanoate (CID 58571987) is (2,5-dioxopyrrolidin-1-yl) 6-[5-[7-(acetyloxymethoxy)-6,8-difluoro-4-methyl-2-oxochromen-3-yl]furan-2-yl]hexanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[5-[7-(acetyloxymethoxy)-6,8-difluoro-4-methyl-2-oxochromen-3-yl]furan-2-yl]hexanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[5-[7-(acetyloxymethoxy)-6,8-difluoro-4-methyl-2-oxochromen-3-yl]furan-2-yl]hexanoate is CC(=O)OCOc1c(F)cc2c(C)c(-c3ccc(CCCCCC(=O)ON4C(=O)CCC4=O)o3)c(=O)oc2c1F.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[5-[7-(acetyloxymethoxy)-6,8-difluoro-4-methyl-2-oxochromen-3-yl]furan-2-yl]hexanoate?

The InChIKey is BZUJCVGUMPBDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2NO10/c1-14-17-12-18(28)26(37-13-36-15(2)31)24(29)25(17)39-27(35)23(14)19-9-8-16(38-19)6-4-3-5-7-22(34)40-30-20(32)10-11-21(30)33/h8-9,12H,3-7,10-11,13H2,1-2H3.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[5-[7-(acetyloxymethoxy)-6,8-difluoro-4-methyl-2-oxochromen-3-yl]furan-2-yl]hexanoate?

(2,5-dioxopyrrolidin-1-yl) 6-[5-[7-(acetyloxymethoxy)-6,8-difluoro-4-methyl-2-oxochromen-3-yl]furan-2-yl]hexanoate has a molecular weight of 561.49 g/mol, XLogP of 4.25, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[5-[7-(acetyloxymethoxy)-6,8-difluoro-4-methyl-2-oxochromen-3-yl]furan-2-yl]hexanoate is sourced from PubChem (CID 58571987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).