3-(furan-3-yl)-1-[1-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

C23H18F3NO3 — CID 70219286

About 3-(furan-3-yl)-1-[1-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

3-(furan-3-yl)-1-[1-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 70219286) has the molecular formula C23H18F3NO3 and a molecular weight of 413.40 g/mol. Its IUPAC name is 3-(furan-3-yl)-1-[1-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(furan-3-yl)-1-[1-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
• PubChem CID: 70219286
• Molecular Formula: C23H18F3NO3
• Molecular Weight: 413.40 g/mol
• Exact Mass: 413.12
• IUPAC Name: 3-(furan-3-yl)-1-[1-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
• SMILES: O=C(C=Cc1ccoc1)N1CCc2ccccc2C1c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C23H18F3NO3/c24-23(25,26)30-19-8-6-18(7-9-19)22-20-4-2-1-3-17(20)11-13-27(22)21(28)10-5-16-12-14-29-15-16/h1-10,12,14-15,22H,11,13H2
• InChIKey: GFENUEKMEJOKQT-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 42.68 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.40
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(furan-3-yl)-1-[1-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?

The IUPAC name of 3-(furan-3-yl)-1-[1-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 70219286) is 3-(furan-3-yl)-1-[1-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

What is the SMILES notation for 3-(furan-3-yl)-1-[1-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?

The canonical SMILES for 3-(furan-3-yl)-1-[1-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is O=C(C=Cc1ccoc1)N1CCc2ccccc2C1c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of 3-(furan-3-yl)-1-[1-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?

The InChIKey is GFENUEKMEJOKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO3/c24-23(25,26)30-19-8-6-18(7-9-19)22-20-4-2-1-3-17(20)11-13-27(22)21(28)10-5-16-12-14-29-15-16/h1-10,12,14-15,22H,11,13H2.

What are the key properties of 3-(furan-3-yl)-1-[1-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?

3-(furan-3-yl)-1-[1-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 413.40 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(furan-3-yl)-1-[1-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 70219286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).