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

C25H23ClFNO8S — CID 88872234

IUPAC(2-hydroxy-5-oxopyrrolidin-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)CCC4O)s3)c(=O)oc2c1F
InChIInChI=1S/C25H23ClFNO8S/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/h7-8,11-12,19,30H,2-6,9-10H2,1H3
InChIKeyXOWSUEVNCYOXPM-UHFFFAOYSA-N
MW551.98 g/mol
LogP4.74
Rot. Bonds9

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

(2-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate (PubChem CID 88872234) has the molecular formula C25H23ClFNO8S and a molecular weight of 551.98 g/mol. Its IUPAC name is (2-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate.

Molecular Properties

Compound Name(2-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate
PubChem CID88872234
Molecular FormulaC25H23ClFNO8S
Molecular Weight551.98 g/mol
Exact Mass551.08
IUPAC Name(2-hydroxy-5-oxopyrrolidin-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)CCC4O)s3)c(=O)oc2c1F
InChIInChI=1S/C25H23ClFNO8S/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/h7-8,11-12,19,30H,2-6,9-10H2,1H3
InChIKeyXOWSUEVNCYOXPM-UHFFFAOYSA-N
XLogP4.74
TPSA123.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.98
LogP ≤ 54.74
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate?
The IUPAC name of (2-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate (CID 88872234) is (2-hydroxy-5-oxopyrrolidin-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-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate?
The canonical SMILES for (2-hydroxy-5-oxopyrrolidin-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)CCC4O)s3)c(=O)oc2c1F.
What is the InChIKey of (2-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate?
The InChIKey is XOWSUEVNCYOXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFNO8S/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/h7-8,11-12,19,30H,2-6,9-10H2,1H3.
What are the key properties of (2-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate?
(2-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate has a molecular weight of 551.98 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-5-oxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate is sourced from PubChem (CID 88872234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).