(2,5-dioxopyrrolidin-1-yl) 6-[5-[7-(acetyloxymethoxy)-6-chloro-4-methyl-2-oxochromen-3-yl]thiophen-2-yl]hexanoate

C27H26ClNO9S — CID 58571995

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

(2,5-dioxopyrrolidin-1-yl) 6-[5-[7-(acetyloxymethoxy)-6-chloro-4-methyl-2-oxochromen-3-yl]thiophen-2-yl]hexanoate (PubChem CID 58571995) has the molecular formula C27H26ClNO9S and a molecular weight of 576.02 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[5-[7-(acetyloxymethoxy)-6-chloro-4-methyl-2-oxochromen-3-yl]thiophen-2-yl]hexanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[5-[7-(acetyloxymethoxy)-6-chloro-4-methyl-2-oxochromen-3-yl]thiophen-2-yl]hexanoate
• PubChem CID: 58571995
• Molecular Formula: C27H26ClNO9S
• Molecular Weight: 576.02 g/mol
• Exact Mass: 575.10
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[5-[7-(acetyloxymethoxy)-6-chloro-4-methyl-2-oxochromen-3-yl]thiophen-2-yl]hexanoate
• SMILES: CC(=O)OCOc1cc2oc(=O)c(-c3ccc(CCCCCC(=O)ON4C(=O)CCC4=O)s3)c(C)c2cc1Cl
• InChI: InChI=1S/C27H26ClNO9S/c1-15-18-12-19(28)21(36-14-35-16(2)30)13-20(18)37-27(34)26(15)22-9-8-17(39-22)6-4-3-5-7-25(33)38-29-23(31)10-11-24(29)32/h8-9,12-13H,3-7,10-11,14H2,1-2H3
• InChIKey: FDOVFTMVPRKJNX-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 129.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.02
LogP ≤ 5	5.09
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-chloro-4-methyl-2-oxochromen-3-yl]thiophen-2-yl]hexanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[5-[7-(acetyloxymethoxy)-6-chloro-4-methyl-2-oxochromen-3-yl]thiophen-2-yl]hexanoate (CID 58571995) is (2,5-dioxopyrrolidin-1-yl) 6-[5-[7-(acetyloxymethoxy)-6-chloro-4-methyl-2-oxochromen-3-yl]thiophen-2-yl]hexanoate.

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

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[5-[7-(acetyloxymethoxy)-6-chloro-4-methyl-2-oxochromen-3-yl]thiophen-2-yl]hexanoate is CC(=O)OCOc1cc2oc(=O)c(-c3ccc(CCCCCC(=O)ON4C(=O)CCC4=O)s3)c(C)c2cc1Cl.

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

The InChIKey is FDOVFTMVPRKJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO9S/c1-15-18-12-19(28)21(36-14-35-16(2)30)13-20(18)37-27(34)26(15)22-9-8-17(39-22)6-4-3-5-7-25(33)38-29-23(31)10-11-24(29)32/h8-9,12-13H,3-7,10-11,14H2,1-2H3.

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

(2,5-dioxopyrrolidin-1-yl) 6-[5-[7-(acetyloxymethoxy)-6-chloro-4-methyl-2-oxochromen-3-yl]thiophen-2-yl]hexanoate has a molecular weight of 576.02 g/mol, XLogP of 5.09, 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-chloro-4-methyl-2-oxochromen-3-yl]thiophen-2-yl]hexanoate is sourced from PubChem (CID 58571995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).