2-[[3-(4-tert-butylphenoxy)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

C28H33NO3 — CID 11373829

About 2-[[3-(4-tert-butylphenoxy)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

2-[[3-(4-tert-butylphenoxy)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 11373829) has the molecular formula C28H33NO3 and a molecular weight of 431.58 g/mol. Its IUPAC name is 2-[[3-(4-tert-butylphenoxy)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

• Compound Name: 2-[[3-(4-tert-butylphenoxy)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• PubChem CID: 11373829
• Molecular Formula: C28H33NO3
• Molecular Weight: 431.58 g/mol
• Exact Mass: 431.25
• IUPAC Name: 2-[[3-(4-tert-butylphenoxy)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• SMILES: COc1cc2c(cc1OC)CN(Cc1cccc(Oc3ccc(C(C)(C)C)cc3)c1)CC2
• InChI: InChI=1S/C28H33NO3/c1-28(2,3)23-9-11-24(12-10-23)32-25-8-6-7-20(15-25)18-29-14-13-21-16-26(30-4)27(31-5)17-22(21)19-29/h6-12,15-17H,13-14,18-19H2,1-5H3
• InChIKey: LVLHEGAWMIUSFP-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.58
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-tert-butylphenoxy)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?

The IUPAC name of 2-[[3-(4-tert-butylphenoxy)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (CID 11373829) is 2-[[3-(4-tert-butylphenoxy)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.

What is the SMILES notation for 2-[[3-(4-tert-butylphenoxy)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?

The canonical SMILES for 2-[[3-(4-tert-butylphenoxy)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)CN(Cc1cccc(Oc3ccc(C(C)(C)C)cc3)c1)CC2.

What is the InChIKey of 2-[[3-(4-tert-butylphenoxy)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?

The InChIKey is LVLHEGAWMIUSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO3/c1-28(2,3)23-9-11-24(12-10-23)32-25-8-6-7-20(15-25)18-29-14-13-21-16-26(30-4)27(31-5)17-22(21)19-29/h6-12,15-17H,13-14,18-19H2,1-5H3.

What are the key properties of 2-[[3-(4-tert-butylphenoxy)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?

2-[[3-(4-tert-butylphenoxy)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 431.58 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(4-tert-butylphenoxy)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 11373829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).