2-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydroisoquinolin-1-one

C18H16F3NO3 — CID 156892030

IUPAC2-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2c(OCc3ccc(OC(F)(F)F)cc3)cccc2C1=O
InChIInChI=1S/C18H16F3NO3/c1-22-10-9-14-15(17(22)23)3-2-4-16(14)24-11-12-5-7-13(8-6-12)25-18(19,20)21/h2-8H,9-11H2,1H3
InChIKeyMGGQCIQOLHQMSY-UHFFFAOYSA-N
MW351.32 g/mol
LogP3.79
Rot. Bonds4

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

2-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydroisoquinolin-1-one (PubChem CID 156892030) has the molecular formula C18H16F3NO3 and a molecular weight of 351.32 g/mol. Its IUPAC name is 2-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydroisoquinolin-1-one
PubChem CID156892030
Molecular FormulaC18H16F3NO3
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Name2-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydroisoquinolin-1-one
SMILESCN1CCc2c(OCc3ccc(OC(F)(F)F)cc3)cccc2C1=O
InChIInChI=1S/C18H16F3NO3/c1-22-10-9-14-15(17(22)23)3-2-4-16(14)24-11-12-5-7-13(8-6-12)25-18(19,20)21/h2-8H,9-11H2,1H3
InChIKeyMGGQCIQOLHQMSY-UHFFFAOYSA-N
XLogP3.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[2-chloro-3-(trifluoromethyl)phenyl]methoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 156892072
2-methyl-5-propoxy-3,4-dihydroisoquinolin-1-one
CID 3375106
5-[(2,3-dimethoxyphenyl)methoxy]-2-methyl-3,4-dihydroisoquinolin-1-one
CID 156892023
5-[(4-fluorophenyl)methoxy]-2-[(4-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 2152064
2-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methoxy]-3,4-dihydroisoquinolin-1-one
CID 2152027
4-[(4-ethylphenyl)methoxy]-2,3-dihydroinden-1-one
CID 63090320
2-methyl-5-[(1S)-1-phenylethoxy]-3,4-dihydroisoquinolin-1-one
CID 2151919
2-[(2-methylphenyl)methyl]-5-phenylmethoxy-3,4-dihydroisoquinolin-1-one
CID 2152225
1-chloro-2-[[4-(trifluoromethoxy)phenyl]methoxy]benzene
CID 64763975
1-ethyl-4-[[4-(trifluoromethoxy)phenyl]methoxy]benzene
CID 64765106
2-(2-methoxy-6-phenylmethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]-2,3-dihydropyridin-6-one
CID 69081417
1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]ethanone
CID 52561273

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydroisoquinolin-1-one (CID 156892030) is 2-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydroisoquinolin-1-one is CN1CCc2c(OCc3ccc(OC(F)(F)F)cc3)cccc2C1=O.
What is the InChIKey of 2-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydroisoquinolin-1-one?
The InChIKey is MGGQCIQOLHQMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO3/c1-22-10-9-14-15(17(22)23)3-2-4-16(14)24-11-12-5-7-13(8-6-12)25-18(19,20)21/h2-8H,9-11H2,1H3.
What are the key properties of 2-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydroisoquinolin-1-one?
2-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydroisoquinolin-1-one has a molecular weight of 351.32 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[4-(trifluoromethoxy)phenyl]methoxy]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 156892030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).