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

C24H21ClFNO6S — CID 58572008

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-[5-(6-chloro-8-fluoro-7-methyl-2-oxochromen-3-yl)thiophen-2-yl]hexanoate
SMILESCc1c(Cl)cc2cc(-c3ccc(CCCCCC(=O)ON4C(=O)CCC4=O)s3)c(=O)oc2c1F
InChIInChI=1S/C24H21ClFNO6S/c1-13-17(25)12-14-11-16(24(31)32-23(14)22(13)26)18-8-7-15(34-18)5-3-2-4-6-21(30)33-27-19(28)9-10-20(27)29/h7-8,11-12H,2-6,9-10H2,1H3
InChIKeyAKOKMVRMTQEUDI-UHFFFAOYSA-N
MW505.95 g/mol
LogP5.33
Rot. Bonds8

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

(2,5-dioxopyrrolidin-1-yl) 6-[5-(6-chloro-8-fluoro-7-methyl-2-oxochromen-3-yl)thiophen-2-yl]hexanoate (PubChem CID 58572008) has the molecular formula C24H21ClFNO6S and a molecular weight of 505.95 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[5-(6-chloro-8-fluoro-7-methyl-2-oxochromen-3-yl)thiophen-2-yl]hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-[5-(6-chloro-8-fluoro-7-methyl-2-oxochromen-3-yl)thiophen-2-yl]hexanoate
PubChem CID58572008
Molecular FormulaC24H21ClFNO6S
Molecular Weight505.95 g/mol
Exact Mass505.08
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[5-(6-chloro-8-fluoro-7-methyl-2-oxochromen-3-yl)thiophen-2-yl]hexanoate
SMILESCc1c(Cl)cc2cc(-c3ccc(CCCCCC(=O)ON4C(=O)CCC4=O)s3)c(=O)oc2c1F
InChIInChI=1S/C24H21ClFNO6S/c1-13-17(25)12-14-11-16(24(31)32-23(14)22(13)26)18-8-7-15(34-18)5-3-2-4-6-21(30)33-27-19(28)9-10-20(27)29/h7-8,11-12H,2-6,9-10H2,1H3
InChIKeyAKOKMVRMTQEUDI-UHFFFAOYSA-N
XLogP5.33
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.95
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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-(6-chloro-8-fluoro-7-methyl-2-oxochromen-3-yl)thiophen-2-yl]hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[5-(6-chloro-8-fluoro-7-methyl-2-oxochromen-3-yl)thiophen-2-yl]hexanoate (CID 58572008) is (2,5-dioxopyrrolidin-1-yl) 6-[5-(6-chloro-8-fluoro-7-methyl-2-oxochromen-3-yl)thiophen-2-yl]hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[5-(6-chloro-8-fluoro-7-methyl-2-oxochromen-3-yl)thiophen-2-yl]hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[5-(6-chloro-8-fluoro-7-methyl-2-oxochromen-3-yl)thiophen-2-yl]hexanoate is Cc1c(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-(6-chloro-8-fluoro-7-methyl-2-oxochromen-3-yl)thiophen-2-yl]hexanoate?
The InChIKey is AKOKMVRMTQEUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFNO6S/c1-13-17(25)12-14-11-16(24(31)32-23(14)22(13)26)18-8-7-15(34-18)5-3-2-4-6-21(30)33-27-19(28)9-10-20(27)29/h7-8,11-12H,2-6,9-10H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[5-(6-chloro-8-fluoro-7-methyl-2-oxochromen-3-yl)thiophen-2-yl]hexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-[5-(6-chloro-8-fluoro-7-methyl-2-oxochromen-3-yl)thiophen-2-yl]hexanoate has a molecular weight of 505.95 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-[5-(6-chloro-8-fluoro-7-methyl-2-oxochromen-3-yl)thiophen-2-yl]hexanoate is sourced from PubChem (CID 58572008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).