3-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]chromen-2-one

C29H24F3NO6 — CID 43948924

About 3-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]chromen-2-one

3-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]chromen-2-one (PubChem CID 43948924) has the molecular formula C29H24F3NO6 and a molecular weight of 539.51 g/mol. Its IUPAC name is 3-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]chromen-2-one.

Molecular Properties

• Compound Name: 3-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]chromen-2-one
• PubChem CID: 43948924
• Molecular Formula: C29H24F3NO6
• Molecular Weight: 539.51 g/mol
• Exact Mass: 539.16
• IUPAC Name: 3-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]chromen-2-one
• SMILES: COc1cc2c(cc1OC)C(COc1cccc(C(F)(F)F)c1)N(C(=O)c1cc3ccccc3oc1=O)CC2
• InChI: InChI=1S/C29H24F3NO6/c1-36-25-13-17-10-11-33(27(34)22-12-18-6-3-4-9-24(18)39-28(22)35)23(21(17)15-26(25)37-2)16-38-20-8-5-7-19(14-20)29(30,31)32/h3-9,12-15,23H,10-11,16H2,1-2H3
• InChIKey: VIPVHFJRFYZFGA-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 78.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.51
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]chromen-2-one?

The IUPAC name of 3-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]chromen-2-one (CID 43948924) is 3-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]chromen-2-one.

What is the SMILES notation for 3-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]chromen-2-one?

The canonical SMILES for 3-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]chromen-2-one is COc1cc2c(cc1OC)C(COc1cccc(C(F)(F)F)c1)N(C(=O)c1cc3ccccc3oc1=O)CC2.

What is the InChIKey of 3-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]chromen-2-one?

The InChIKey is VIPVHFJRFYZFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3NO6/c1-36-25-13-17-10-11-33(27(34)22-12-18-6-3-4-9-24(18)39-28(22)35)23(21(17)15-26(25)37-2)16-38-20-8-5-7-19(14-20)29(30,31)32/h3-9,12-15,23H,10-11,16H2,1-2H3.

What are the key properties of 3-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]chromen-2-one?

3-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]chromen-2-one has a molecular weight of 539.51 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]chromen-2-one is sourced from PubChem (CID 43948924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).