7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinoline

C29H28F3NO5 — CID 162430760

About 7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinoline

7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinoline (PubChem CID 162430760) has the molecular formula C29H28F3NO5 and a molecular weight of 527.54 g/mol. Its IUPAC name is 7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

• Compound Name: 7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinoline
• PubChem CID: 162430760
• Molecular Formula: C29H28F3NO5
• Molecular Weight: 527.54 g/mol
• Exact Mass: 527.19
• IUPAC Name: 7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinoline
• SMILES: COc1cc2c(cc1OCc1ccccc1)CCN(OCC(F)(F)F)C2/C=C/c1cc2c(cc1C)OCO2
• InChI: InChI=1S/C29H28F3NO5/c1-19-12-26-28(37-18-36-26)13-21(19)8-9-24-23-15-25(34-2)27(35-16-20-6-4-3-5-7-20)14-22(23)10-11-33(24)38-17-29(30,31)32/h3-9,12-15,24H,10-11,16-18H2,1-2H3/b9-8+
• InChIKey: UXSCRDIYFWDWON-CMDGGOBGSA-N
• XLogP: 6.42
• TPSA: 49.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.54
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinoline?

The IUPAC name of 7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinoline (CID 162430760) is 7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinoline.

What is the SMILES notation for 7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinoline?

The canonical SMILES for 7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OCc1ccccc1)CCN(OCC(F)(F)F)C2/C=C/c1cc2c(cc1C)OCO2.

What is the InChIKey of 7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinoline?

The InChIKey is UXSCRDIYFWDWON-CMDGGOBGSA-N. The full InChI is InChI=1S/C29H28F3NO5/c1-19-12-26-28(37-18-36-26)13-21(19)8-9-24-23-15-25(34-2)27(35-16-20-6-4-3-5-7-20)14-22(23)10-11-33(24)38-17-29(30,31)32/h3-9,12-15,24H,10-11,16-18H2,1-2H3/b9-8+.

What are the key properties of 7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinoline?

7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinoline has a molecular weight of 527.54 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-1-[(E)-2-(6-methyl-1,3-benzodioxol-5-yl)ethenyl]-6-phenylmethoxy-2-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 162430760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).