5-[(4-chlorophenyl)methoxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one

C23H19ClFNO2 — CID 2152029

IUPAC5-[(4-chlorophenyl)methoxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2cccc(OCc3ccc(Cl)cc3)c2CCN1Cc1ccc(F)cc1
InChIInChI=1S/C23H19ClFNO2/c24-18-8-4-17(5-9-18)15-28-22-3-1-2-21-20(22)12-13-26(23(21)27)14-16-6-10-19(25)11-7-16/h1-11H,12-15H2
InChIKeyDBOSYUMBUYEAFE-UHFFFAOYSA-N
MW395.86 g/mol
LogP5.26
Rot. Bonds5

About 5-[(4-chlorophenyl)methoxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one

5-[(4-chlorophenyl)methoxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 2152029) has the molecular formula C23H19ClFNO2 and a molecular weight of 395.86 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methoxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methoxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID2152029
Molecular FormulaC23H19ClFNO2
Molecular Weight395.86 g/mol
Exact Mass395.11
IUPAC Name5-[(4-chlorophenyl)methoxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2cccc(OCc3ccc(Cl)cc3)c2CCN1Cc1ccc(F)cc1
InChIInChI=1S/C23H19ClFNO2/c24-18-8-4-17(5-9-18)15-28-22-3-1-2-21-20(22)12-13-26(23(21)27)14-16-6-10-19(25)11-7-16/h1-11H,12-15H2
InChIKeyDBOSYUMBUYEAFE-UHFFFAOYSA-N
XLogP5.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.86
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methoxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 5-[(4-chlorophenyl)methoxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one (CID 2152029) is 5-[(4-chlorophenyl)methoxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methoxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 5-[(4-chlorophenyl)methoxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one is O=C1c2cccc(OCc3ccc(Cl)cc3)c2CCN1Cc1ccc(F)cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methoxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is DBOSYUMBUYEAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFNO2/c24-18-8-4-17(5-9-18)15-28-22-3-1-2-21-20(22)12-13-26(23(21)27)14-16-6-10-19(25)11-7-16/h1-11H,12-15H2.
What are the key properties of 5-[(4-chlorophenyl)methoxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one?
5-[(4-chlorophenyl)methoxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 395.86 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methoxy]-2-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 2152029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).