(2,5-dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate

C25H21ClFNO8S — CID 56591593

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate
SMILESCC(=O)Oc1c(Cl)cc2cc(-c3ccc(CCCCCC(=O)ON4C(=O)CCC4=O)s3)c(=O)oc2c1F
InChIInChI=1S/C25H21ClFNO8S/c1-13(29)34-24-17(26)12-14-11-16(25(33)35-23(14)22(24)27)18-8-7-15(37-18)5-3-2-4-6-21(32)36-28-19(30)9-10-20(28)31/h7-8,11-12H,2-6,9-10H2,1H3
InChIKeyCKMWGTNNDAVJQS-UHFFFAOYSA-N
MW549.96 g/mol
LogP4.95
Rot. Bonds9

About (2,5-dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate (PubChem CID 56591593) has the molecular formula C25H21ClFNO8S and a molecular weight of 549.96 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate
PubChem CID56591593
Molecular FormulaC25H21ClFNO8S
Molecular Weight549.96 g/mol
Exact Mass549.07
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate
SMILESCC(=O)Oc1c(Cl)cc2cc(-c3ccc(CCCCCC(=O)ON4C(=O)CCC4=O)s3)c(=O)oc2c1F
InChIInChI=1S/C25H21ClFNO8S/c1-13(29)34-24-17(26)12-14-11-16(25(33)35-23(14)22(24)27)18-8-7-15(37-18)5-3-2-4-6-21(32)36-28-19(30)9-10-20(28)31/h7-8,11-12H,2-6,9-10H2,1H3
InChIKeyCKMWGTNNDAVJQS-UHFFFAOYSA-N
XLogP4.95
TPSA120.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.96
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate (CID 56591593) is (2,5-dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-6-chloro-8-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-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate is CC(=O)Oc1c(Cl)cc2cc(-c3ccc(CCCCCC(=O)ON4C(=O)CCC4=O)s3)c(=O)oc2c1F.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate?
The InChIKey is CKMWGTNNDAVJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFNO8S/c1-13(29)34-24-17(26)12-14-11-16(25(33)35-23(14)22(24)27)18-8-7-15(37-18)5-3-2-4-6-21(32)36-28-19(30)9-10-20(28)31/h7-8,11-12H,2-6,9-10H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate has a molecular weight of 549.96 g/mol, XLogP of 4.95, 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-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate is sourced from PubChem (CID 56591593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).