(2,5-dioxopyrrolidin-1-yl) 2-[5-(7-acetyloxy-6-chloro-8-fluoro-4-methyl-2-oxochromen-3-yl)furan-2-yl]acetate

C22H15ClFNO9 — CID 58571992

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[5-(7-acetyloxy-6-chloro-8-fluoro-4-methyl-2-oxochromen-3-yl)furan-2-yl]acetate
SMILESCC(=O)Oc1c(Cl)cc2c(C)c(-c3ccc(CC(=O)ON4C(=O)CCC4=O)o3)c(=O)oc2c1F
InChIInChI=1S/C22H15ClFNO9/c1-9-12-8-13(23)21(31-10(2)26)19(24)20(12)33-22(30)18(9)14-4-3-11(32-14)7-17(29)34-25-15(27)5-6-16(25)28/h3-4,8H,5-7H2,1-2H3
InChIKeyZPZIDICTLGZDPS-UHFFFAOYSA-N
MW491.81 g/mol
LogP3.23
Rot. Bonds5

About (2,5-dioxopyrrolidin-1-yl) 2-[5-(7-acetyloxy-6-chloro-8-fluoro-4-methyl-2-oxochromen-3-yl)furan-2-yl]acetate

(2,5-dioxopyrrolidin-1-yl) 2-[5-(7-acetyloxy-6-chloro-8-fluoro-4-methyl-2-oxochromen-3-yl)furan-2-yl]acetate (PubChem CID 58571992) has the molecular formula C22H15ClFNO9 and a molecular weight of 491.81 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[5-(7-acetyloxy-6-chloro-8-fluoro-4-methyl-2-oxochromen-3-yl)furan-2-yl]acetate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[5-(7-acetyloxy-6-chloro-8-fluoro-4-methyl-2-oxochromen-3-yl)furan-2-yl]acetate
PubChem CID58571992
Molecular FormulaC22H15ClFNO9
Molecular Weight491.81 g/mol
Exact Mass491.04
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[5-(7-acetyloxy-6-chloro-8-fluoro-4-methyl-2-oxochromen-3-yl)furan-2-yl]acetate
SMILESCC(=O)Oc1c(Cl)cc2c(C)c(-c3ccc(CC(=O)ON4C(=O)CCC4=O)o3)c(=O)oc2c1F
InChIInChI=1S/C22H15ClFNO9/c1-9-12-8-13(23)21(31-10(2)26)19(24)20(12)33-22(30)18(9)14-4-3-11(32-14)7-17(29)34-25-15(27)5-6-16(25)28/h3-4,8H,5-7H2,1-2H3
InChIKeyZPZIDICTLGZDPS-UHFFFAOYSA-N
XLogP3.23
TPSA133.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.81
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,5-Dioxopyrrolidin-1-yl) 7-butanoyloxy-6-chloro-8-fluoro-2-oxochromene-3-carboxylate
CID 56591491
(2,5-Dioxopyrrolidin-1-yl) 7-(acetyloxymethoxy)-6-chloro-8-fluoro-2-oxochromene-3-carboxylate
CID 56591492
(2,5-Dioxopyrrolidin-1-yl) 6-chloro-8-fluoro-7-methoxy-2-oxochromene-3-carboxylate
CID 56591494
(2,5-Dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-6-chloro-8-fluoro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate
CID 56591593
(2,5-Dioxopyrrolidin-1-yl) 7-acetyloxy-6-chloro-4-fluoro-2-oxochromene-3-carboxylate
CID 56591686
(2,5-Dioxopyrrolidin-1-yl) 7-acetyloxy-6,8-dichloro-5-fluoro-2-oxochromene-3-carboxylate
CID 56591968
(2,5-Dioxopyrrolidin-1-yl) 6-chloro-7-(2,2-dimethylpropanoyloxy)-8-fluoro-2-oxochromene-3-carboxylate
CID 56592827
(2,5-Dioxopyrrolidin-1-yl) 6-[5-[7-(acetyloxymethoxy)-6,8-difluoro-4-methyl-2-oxochromen-3-yl]furan-2-yl]hexanoate
CID 58571987
[6-Chloro-3-[5-[2-[5-(2,5-dioxopyrrol-1-yl)pentylamino]-2-oxoethyl]furan-2-yl]-8-fluoro-2-oxochromen-7-yl] acetate
CID 58572003
(2,5-Dioxopyrrolidin-1-yl) 7-(acetyloxymethoxy)-6,8-dichloro-2-oxochromene-3-carboxylate
CID 56591493
(2,5-Dioxopyrrolidin-1-yl) 7-(acetyloxymethoxy)-6-chloro-2-oxochromene-3-carboxylate
CID 56591496
(2,5-Dioxopyrrolidin-1-yl) 6-[5-(7-acetyloxy-6-chloro-2-oxochromen-3-yl)thiophen-2-yl]hexanoate
CID 56591589

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[5-(7-acetyloxy-6-chloro-8-fluoro-4-methyl-2-oxochromen-3-yl)furan-2-yl]acetate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[5-(7-acetyloxy-6-chloro-8-fluoro-4-methyl-2-oxochromen-3-yl)furan-2-yl]acetate (CID 58571992) is (2,5-dioxopyrrolidin-1-yl) 2-[5-(7-acetyloxy-6-chloro-8-fluoro-4-methyl-2-oxochromen-3-yl)furan-2-yl]acetate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[5-(7-acetyloxy-6-chloro-8-fluoro-4-methyl-2-oxochromen-3-yl)furan-2-yl]acetate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[5-(7-acetyloxy-6-chloro-8-fluoro-4-methyl-2-oxochromen-3-yl)furan-2-yl]acetate is CC(=O)Oc1c(Cl)cc2c(C)c(-c3ccc(CC(=O)ON4C(=O)CCC4=O)o3)c(=O)oc2c1F.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[5-(7-acetyloxy-6-chloro-8-fluoro-4-methyl-2-oxochromen-3-yl)furan-2-yl]acetate?
The InChIKey is ZPZIDICTLGZDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFNO9/c1-9-12-8-13(23)21(31-10(2)26)19(24)20(12)33-22(30)18(9)14-4-3-11(32-14)7-17(29)34-25-15(27)5-6-16(25)28/h3-4,8H,5-7H2,1-2H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[5-(7-acetyloxy-6-chloro-8-fluoro-4-methyl-2-oxochromen-3-yl)furan-2-yl]acetate?
(2,5-dioxopyrrolidin-1-yl) 2-[5-(7-acetyloxy-6-chloro-8-fluoro-4-methyl-2-oxochromen-3-yl)furan-2-yl]acetate has a molecular weight of 491.81 g/mol, XLogP of 3.23, 5 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) 2-[5-(7-acetyloxy-6-chloro-8-fluoro-4-methyl-2-oxochromen-3-yl)furan-2-yl]acetate is sourced from PubChem (CID 58571992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).