ethyl 2-[6-[(4-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate

C21H22FNO4 — CID 69035867

IUPACethyl 2-[6-[(4-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate
SMILESCCOC(=O)C(C)N1CCc2cc(OCc3ccc(F)cc3)ccc2C1=O
InChIInChI=1S/C21H22FNO4/c1-3-26-21(25)14(2)23-11-10-16-12-18(8-9-19(16)20(23)24)27-13-15-4-6-17(22)7-5-15/h4-9,12,14H,3,10-11,13H2,1-2H3
InChIKeyDWUOWAASJXLIMK-UHFFFAOYSA-N
MW371.41 g/mol
LogP3.35
Rot. Bonds6

About ethyl 2-[6-[(4-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate

ethyl 2-[6-[(4-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate (PubChem CID 69035867) has the molecular formula C21H22FNO4 and a molecular weight of 371.41 g/mol. Its IUPAC name is ethyl 2-[6-[(4-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[6-[(4-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate
PubChem CID69035867
Molecular FormulaC21H22FNO4
Molecular Weight371.41 g/mol
Exact Mass371.15
IUPAC Nameethyl 2-[6-[(4-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate
SMILESCCOC(=O)C(C)N1CCc2cc(OCc3ccc(F)cc3)ccc2C1=O
InChIInChI=1S/C21H22FNO4/c1-3-26-21(25)14(2)23-11-10-16-12-18(8-9-19(16)20(23)24)27-13-15-4-6-17(22)7-5-15/h4-9,12,14H,3,10-11,13H2,1-2H3
InChIKeyDWUOWAASJXLIMK-UHFFFAOYSA-N
XLogP3.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[(4-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate?
The IUPAC name of ethyl 2-[6-[(4-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate (CID 69035867) is ethyl 2-[6-[(4-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate.
What is the SMILES notation for ethyl 2-[6-[(4-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate?
The canonical SMILES for ethyl 2-[6-[(4-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate is CCOC(=O)C(C)N1CCc2cc(OCc3ccc(F)cc3)ccc2C1=O.
What is the InChIKey of ethyl 2-[6-[(4-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate?
The InChIKey is DWUOWAASJXLIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO4/c1-3-26-21(25)14(2)23-11-10-16-12-18(8-9-19(16)20(23)24)27-13-15-4-6-17(22)7-5-15/h4-9,12,14H,3,10-11,13H2,1-2H3.
What are the key properties of ethyl 2-[6-[(4-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate?
ethyl 2-[6-[(4-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate has a molecular weight of 371.41 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[(4-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanoate is sourced from PubChem (CID 69035867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).