tert-butyl 2-(2-fluoro-9-oxo-6-tributylstannylacridin-10-yl)acetate

C31H44FNO3Sn — CID 139804639

IUPACtert-butyl 2-(2-fluoro-9-oxo-6-tributylstannylacridin-10-yl)acetate
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc2c(=O)c3cc(F)ccc3n(CC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C19H17FNO3.3C4H9.Sn/c1-19(2,3)24-17(22)11-21-15-7-5-4-6-13(15)18(23)14-10-12(20)8-9-16(14)21;3*1-3-4-2;/h4,6-10H,11H2,1-3H3;3*1,3-4H2,2H3;
InChIKeyBGUMLHFNCJKJIL-UHFFFAOYSA-N
MW616.41 g/mol
LogP7.69
Rot. Bonds12

About tert-butyl 2-(2-fluoro-9-oxo-6-tributylstannylacridin-10-yl)acetate

tert-butyl 2-(2-fluoro-9-oxo-6-tributylstannylacridin-10-yl)acetate (PubChem CID 139804639) has the molecular formula C31H44FNO3Sn and a molecular weight of 616.41 g/mol. Its IUPAC name is tert-butyl 2-(2-fluoro-9-oxo-6-tributylstannylacridin-10-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2-fluoro-9-oxo-6-tributylstannylacridin-10-yl)acetate
PubChem CID139804639
Molecular FormulaC31H44FNO3Sn
Molecular Weight616.41 g/mol
Exact Mass617.23
IUPAC Nametert-butyl 2-(2-fluoro-9-oxo-6-tributylstannylacridin-10-yl)acetate
SMILESCCCC[Sn](CCCC)(CCCC)c1ccc2c(=O)c3cc(F)ccc3n(CC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C19H17FNO3.3C4H9.Sn/c1-19(2,3)24-17(22)11-21-15-7-5-4-6-13(15)18(23)14-10-12(20)8-9-16(14)21;3*1-3-4-2;/h4,6-10H,11H2,1-3H3;3*1,3-4H2,2H3;
InChIKeyBGUMLHFNCJKJIL-UHFFFAOYSA-N
XLogP7.69
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.41
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(3-bromo-5-fluoro-2-methylindol-1-yl)acetate
CID 67150953
tert-butyl 2-[3-[3-(2-ethyl-2-hydroxybutyl)-4-oxophthalazin-1-yl]-5-fluoro-2-methylindol-1-yl]acetate
CID 67150932
2-(1-butyl-6-fluoro-4-oxoquinolin-2-yl)acetic acid
CID 82248619
tert-butyl 2-[3-[1,1-dioxo-5-(trifluoromethyl)-1-benzothiophen-3-yl]-5-fluoro-2-methylindol-1-yl]acetate
CID 138662601
tert-butyl N-[4-butoxy-2-(2,2-dimethylpropyl)-6-fluoro-1-oxoisoquinolin-3-yl]-N-methylcarbamate
CID 90776712
tert-butyl 2-(9-octylcarbazol-2-yl)oxyacetate
CID 56659253
2-(2-fluoro-9-oxoacridin-10-yl)-N-phenylacetamide
CID 166637503
tert-butyl N-[1-[3-(3,6-difluorocarbazol-9-yl)propylamino]propan-2-yl]carbamate
CID 144944403
(4-fluorophenyl) 2-(9-oxoacridin-10-yl)acetate
CID 16605438
1-butyl-2-chloro-5-fluoroindole-3-carboxylic acid
CID 82268795
tert-butyl 3-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoate
CID 71695177
ditert-butyl 2,10-difluoro-6-methylindolo[2,3-b]carbazole-5,7-dicarboxylate
CID 67212019

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-fluoro-9-oxo-6-tributylstannylacridin-10-yl)acetate?
The IUPAC name of tert-butyl 2-(2-fluoro-9-oxo-6-tributylstannylacridin-10-yl)acetate (CID 139804639) is tert-butyl 2-(2-fluoro-9-oxo-6-tributylstannylacridin-10-yl)acetate.
What is the SMILES notation for tert-butyl 2-(2-fluoro-9-oxo-6-tributylstannylacridin-10-yl)acetate?
The canonical SMILES for tert-butyl 2-(2-fluoro-9-oxo-6-tributylstannylacridin-10-yl)acetate is CCCC[Sn](CCCC)(CCCC)c1ccc2c(=O)c3cc(F)ccc3n(CC(=O)OC(C)(C)C)c2c1.
What is the InChIKey of tert-butyl 2-(2-fluoro-9-oxo-6-tributylstannylacridin-10-yl)acetate?
The InChIKey is BGUMLHFNCJKJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FNO3.3C4H9.Sn/c1-19(2,3)24-17(22)11-21-15-7-5-4-6-13(15)18(23)14-10-12(20)8-9-16(14)21;3*1-3-4-2;/h4,6-10H,11H2,1-3H3;3*1,3-4H2,2H3;.
What are the key properties of tert-butyl 2-(2-fluoro-9-oxo-6-tributylstannylacridin-10-yl)acetate?
tert-butyl 2-(2-fluoro-9-oxo-6-tributylstannylacridin-10-yl)acetate has a molecular weight of 616.41 g/mol, XLogP of 7.69, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-fluoro-9-oxo-6-tributylstannylacridin-10-yl)acetate is sourced from PubChem (CID 139804639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).