[3-[[4-(2-methylpropoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone

C31H31NO3 — CID 123703793

About [3-[[4-(2-methylpropoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone

[3-[[4-(2-methylpropoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone (PubChem CID 123703793) has the molecular formula C31H31NO3 and a molecular weight of 465.59 g/mol. Its IUPAC name is [3-[[4-(2-methylpropoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone.

Molecular Properties

• Compound Name: [3-[[4-(2-methylpropoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
• PubChem CID: 123703793
• Molecular Formula: C31H31NO3
• Molecular Weight: 465.59 g/mol
• Exact Mass: 465.23
• IUPAC Name: [3-[[4-(2-methylpropoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
• SMILES: CC(C)COc1ccc(OCC2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)cc1
• InChI: InChI=1S/C31H31NO3/c1-22(2)20-34-27-14-16-28(17-15-27)35-21-26-18-24-9-3-4-10-25(24)19-32(26)31(33)30-13-7-11-23-8-5-6-12-29(23)30/h3-17,22,26H,18-21H2,1-2H3
• InChIKey: TXCDXEHBUXGAEC-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.59
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(2-methylpropoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?

The IUPAC name of [3-[[4-(2-methylpropoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone (CID 123703793) is [3-[[4-(2-methylpropoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone.

What is the SMILES notation for [3-[[4-(2-methylpropoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?

The canonical SMILES for [3-[[4-(2-methylpropoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone is CC(C)COc1ccc(OCC2Cc3ccccc3CN2C(=O)c2cccc3ccccc23)cc1.

What is the InChIKey of [3-[[4-(2-methylpropoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?

The InChIKey is TXCDXEHBUXGAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO3/c1-22(2)20-34-27-14-16-28(17-15-27)35-21-26-18-24-9-3-4-10-25(24)19-32(26)31(33)30-13-7-11-23-8-5-6-12-29(23)30/h3-17,22,26H,18-21H2,1-2H3.

What are the key properties of [3-[[4-(2-methylpropoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?

[3-[[4-(2-methylpropoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone has a molecular weight of 465.59 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-(2-methylpropoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 123703793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).