6-butoxy-1-[(E)-2-(2,4-dimethyl-5-propan-2-ylphenyl)ethenyl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline

C27H37NO2 — CID 121432762

About 6-butoxy-1-[(E)-2-(2,4-dimethyl-5-propan-2-ylphenyl)ethenyl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline

6-butoxy-1-[(E)-2-(2,4-dimethyl-5-propan-2-ylphenyl)ethenyl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 121432762) has the molecular formula C27H37NO2 and a molecular weight of 407.60 g/mol. Its IUPAC name is 6-butoxy-1-[(E)-2-(2,4-dimethyl-5-propan-2-ylphenyl)ethenyl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

• Compound Name: 6-butoxy-1-[(E)-2-(2,4-dimethyl-5-propan-2-ylphenyl)ethenyl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline
• PubChem CID: 121432762
• Molecular Formula: C27H37NO2
• Molecular Weight: 407.60 g/mol
• Exact Mass: 407.28
• IUPAC Name: 6-butoxy-1-[(E)-2-(2,4-dimethyl-5-propan-2-ylphenyl)ethenyl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline
• SMILES: CCCCOc1cc2c(cc1OC)C(/C=C/c1cc(C(C)C)c(C)cc1C)NCC2
• InChI: InChI=1S/C27H37NO2/c1-7-8-13-30-27-16-22-11-12-28-25(24(22)17-26(27)29-6)10-9-21-15-23(18(2)3)20(5)14-19(21)4/h9-10,14-18,25,28H,7-8,11-13H2,1-6H3/b10-9+
• InChIKey: RGKJLQPUFMIQCW-MDZDMXLPSA-N
• XLogP: 6.51
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.60
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-butoxy-1-[(E)-2-(2,4-dimethyl-5-propan-2-ylphenyl)ethenyl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline?

The IUPAC name of 6-butoxy-1-[(E)-2-(2,4-dimethyl-5-propan-2-ylphenyl)ethenyl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline (CID 121432762) is 6-butoxy-1-[(E)-2-(2,4-dimethyl-5-propan-2-ylphenyl)ethenyl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline.

What is the SMILES notation for 6-butoxy-1-[(E)-2-(2,4-dimethyl-5-propan-2-ylphenyl)ethenyl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline?

The canonical SMILES for 6-butoxy-1-[(E)-2-(2,4-dimethyl-5-propan-2-ylphenyl)ethenyl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline is CCCCOc1cc2c(cc1OC)C(/C=C/c1cc(C(C)C)c(C)cc1C)NCC2.

What is the InChIKey of 6-butoxy-1-[(E)-2-(2,4-dimethyl-5-propan-2-ylphenyl)ethenyl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline?

The InChIKey is RGKJLQPUFMIQCW-MDZDMXLPSA-N. The full InChI is InChI=1S/C27H37NO2/c1-7-8-13-30-27-16-22-11-12-28-25(24(22)17-26(27)29-6)10-9-21-15-23(18(2)3)20(5)14-19(21)4/h9-10,14-18,25,28H,7-8,11-13H2,1-6H3/b10-9+.

What are the key properties of 6-butoxy-1-[(E)-2-(2,4-dimethyl-5-propan-2-ylphenyl)ethenyl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline?

6-butoxy-1-[(E)-2-(2,4-dimethyl-5-propan-2-ylphenyl)ethenyl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 407.60 g/mol, XLogP of 6.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butoxy-1-[(E)-2-(2,4-dimethyl-5-propan-2-ylphenyl)ethenyl]-7-methoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 121432762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).