tert-butyl 6-(5-formylfuran-2-yl)-2-oxo-3,4-dihydroquinoline-1-carboxylate

C19H19NO5 — CID 169333280

IUPACtert-butyl 6-(5-formylfuran-2-yl)-2-oxo-3,4-dihydroquinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CCc2cc(-c3ccc(C=O)o3)ccc21
InChIInChI=1S/C19H19NO5/c1-19(2,3)25-18(23)20-15-7-4-13(10-12(15)5-9-17(20)22)16-8-6-14(11-21)24-16/h4,6-8,10-11H,5,9H2,1-3H3
InChIKeyMSTQKSTVZXMAAG-UHFFFAOYSA-N
MW341.36 g/mol
LogP3.97
Rot. Bonds2

About tert-butyl 6-(5-formylfuran-2-yl)-2-oxo-3,4-dihydroquinoline-1-carboxylate

tert-butyl 6-(5-formylfuran-2-yl)-2-oxo-3,4-dihydroquinoline-1-carboxylate (PubChem CID 169333280) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is tert-butyl 6-(5-formylfuran-2-yl)-2-oxo-3,4-dihydroquinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(5-formylfuran-2-yl)-2-oxo-3,4-dihydroquinoline-1-carboxylate
PubChem CID169333280
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Nametert-butyl 6-(5-formylfuran-2-yl)-2-oxo-3,4-dihydroquinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CCc2cc(-c3ccc(C=O)o3)ccc21
InChIInChI=1S/C19H19NO5/c1-19(2,3)25-18(23)20-15-7-4-13(10-12(15)5-9-17(20)22)16-8-6-14(11-21)24-16/h4,6-8,10-11H,5,9H2,1-3H3
InChIKeyMSTQKSTVZXMAAG-UHFFFAOYSA-N
XLogP3.97
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[4-(5-formylfuran-2-yl)-2-methylphenyl]piperazine-1-carboxylate
CID 169334378
tert-butyl 6-amino-2-oxo-3,4-dihydroquinoline-1-carboxylate
CID 91825826
tert-butyl 7-(5-formylfuran-2-yl)-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate
CID 169335463
tert-butyl 6-(5-formylfuran-2-yl)-3,3-dimethyl-2H-indole-1-carboxylate
CID 169332941
tert-butyl 8-(5-formylfuran-2-yl)-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
CID 169335178
tert-butyl 2-[3-(5-formylfuran-2-yl)carbazol-9-yl]acetate
CID 169334623
5-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]furan-2-carbaldehyde
CID 169334739
tert-butyl 4-[[[4-(5-formylfuran-2-yl)phenyl]methylamino]methyl]piperidine-1-carboxylate
CID 169333578
tert-butyl 5-hydroxy-2-oxo-3H-indole-1-carboxylate
CID 155928671
5-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)furan-2-carbaldehyde
CID 169335246
dimethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-3,4-dihydroquinolin-6-yl]azepine-2,3-dicarboxylate
CID 168647649
5-(5-formylfuran-2-yl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopyridine-3-carboxylic acid
CID 165489416

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(5-formylfuran-2-yl)-2-oxo-3,4-dihydroquinoline-1-carboxylate?
The IUPAC name of tert-butyl 6-(5-formylfuran-2-yl)-2-oxo-3,4-dihydroquinoline-1-carboxylate (CID 169333280) is tert-butyl 6-(5-formylfuran-2-yl)-2-oxo-3,4-dihydroquinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(5-formylfuran-2-yl)-2-oxo-3,4-dihydroquinoline-1-carboxylate?
The canonical SMILES for tert-butyl 6-(5-formylfuran-2-yl)-2-oxo-3,4-dihydroquinoline-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)CCc2cc(-c3ccc(C=O)o3)ccc21.
What is the InChIKey of tert-butyl 6-(5-formylfuran-2-yl)-2-oxo-3,4-dihydroquinoline-1-carboxylate?
The InChIKey is MSTQKSTVZXMAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-19(2,3)25-18(23)20-15-7-4-13(10-12(15)5-9-17(20)22)16-8-6-14(11-21)24-16/h4,6-8,10-11H,5,9H2,1-3H3.
What are the key properties of tert-butyl 6-(5-formylfuran-2-yl)-2-oxo-3,4-dihydroquinoline-1-carboxylate?
tert-butyl 6-(5-formylfuran-2-yl)-2-oxo-3,4-dihydroquinoline-1-carboxylate has a molecular weight of 341.36 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(5-formylfuran-2-yl)-2-oxo-3,4-dihydroquinoline-1-carboxylate is sourced from PubChem (CID 169333280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).