butyl 2-(5,6-difluoro-2,3-dioxoindol-1-yl)acetate

C14H13F2NO4 — CID 80727781

IUPACbutyl 2-(5,6-difluoro-2,3-dioxoindol-1-yl)acetate
SMILESCCCCOC(=O)CN1C(=O)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C14H13F2NO4/c1-2-3-4-21-12(18)7-17-11-6-10(16)9(15)5-8(11)13(19)14(17)20/h5-6H,2-4,7H2,1H3
InChIKeyOYFFAZUOGCAHJI-UHFFFAOYSA-N
MW297.26 g/mol
LogP1.84
Rot. Bonds5

About butyl 2-(5,6-difluoro-2,3-dioxoindol-1-yl)acetate

butyl 2-(5,6-difluoro-2,3-dioxoindol-1-yl)acetate (PubChem CID 80727781) has the molecular formula C14H13F2NO4 and a molecular weight of 297.26 g/mol. Its IUPAC name is butyl 2-(5,6-difluoro-2,3-dioxoindol-1-yl)acetate.

Molecular Properties

Compound Namebutyl 2-(5,6-difluoro-2,3-dioxoindol-1-yl)acetate
PubChem CID80727781
Molecular FormulaC14H13F2NO4
Molecular Weight297.26 g/mol
Exact Mass297.08
IUPAC Namebutyl 2-(5,6-difluoro-2,3-dioxoindol-1-yl)acetate
SMILESCCCCOC(=O)CN1C(=O)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C14H13F2NO4/c1-2-3-4-21-12(18)7-17-11-6-10(16)9(15)5-8(11)13(19)14(17)20/h5-6H,2-4,7H2,1H3
InChIKeyOYFFAZUOGCAHJI-UHFFFAOYSA-N
XLogP1.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(5,6-difluoro-2,3-dioxoindol-1-yl)acetate
CID 80746979
ethyl 2-(5-methoxy-2,3-dioxoindol-1-yl)acetate
CID 61354804
5,6-difluoro-1-[3-(methylamino)propyl]indole-2,3-dione
CID 80759196
5-bromo-6-fluoro-1-hexylindole-2,3-dione
CID 61357354
5,6-difluoro-1-[2-(2-hydroxyethoxy)ethyl]indole-2,3-dione
CID 80758387
butyl 2-[3-(dicyanomethylidene)-2-oxoindol-1-yl]acetate
CID 5159635
[4-(4-fluorophenyl)-4-oxobutyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804513
5,6-difluoro-1-[2-(2-methylpropoxy)ethyl]indole-2,3-dione
CID 106453675
1-[(5-ethylthiophen-2-yl)methyl]-5,6-difluoroindole-2,3-dione
CID 80747613
methyl 4-(5-bromo-6-fluoro-2,3-dioxoindol-1-yl)butanoate
CID 61358323
5-bromo-6-fluoro-1-(2-propoxyethyl)indole-2,3-dione
CID 106453668
dodecyl 2-[18-(2-dodecoxy-2-oxoethyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]acetate
CID 122231375

Frequently Asked Questions

What is the IUPAC name of butyl 2-(5,6-difluoro-2,3-dioxoindol-1-yl)acetate?
The IUPAC name of butyl 2-(5,6-difluoro-2,3-dioxoindol-1-yl)acetate (CID 80727781) is butyl 2-(5,6-difluoro-2,3-dioxoindol-1-yl)acetate.
What is the SMILES notation for butyl 2-(5,6-difluoro-2,3-dioxoindol-1-yl)acetate?
The canonical SMILES for butyl 2-(5,6-difluoro-2,3-dioxoindol-1-yl)acetate is CCCCOC(=O)CN1C(=O)C(=O)c2cc(F)c(F)cc21.
What is the InChIKey of butyl 2-(5,6-difluoro-2,3-dioxoindol-1-yl)acetate?
The InChIKey is OYFFAZUOGCAHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO4/c1-2-3-4-21-12(18)7-17-11-6-10(16)9(15)5-8(11)13(19)14(17)20/h5-6H,2-4,7H2,1H3.
What are the key properties of butyl 2-(5,6-difluoro-2,3-dioxoindol-1-yl)acetate?
butyl 2-(5,6-difluoro-2,3-dioxoindol-1-yl)acetate has a molecular weight of 297.26 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(5,6-difluoro-2,3-dioxoindol-1-yl)acetate is sourced from PubChem (CID 80727781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).