methyl (E)-3-[4-[2-(3-fluoro-4-methylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate

C27H26FNO3 — CID 118184836

About methyl (E)-3-[4-[2-(3-fluoro-4-methylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate

methyl (E)-3-[4-[2-(3-fluoro-4-methylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate (PubChem CID 118184836) has the molecular formula C27H26FNO3 and a molecular weight of 431.51 g/mol. Its IUPAC name is methyl (E)-3-[4-[2-(3-fluoro-4-methylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[4-[2-(3-fluoro-4-methylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate
• PubChem CID: 118184836
• Molecular Formula: C27H26FNO3
• Molecular Weight: 431.51 g/mol
• Exact Mass: 431.19
• IUPAC Name: methyl (E)-3-[4-[2-(3-fluoro-4-methylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1ccc(C2(C)c3ccc(O)cc3CCN2c2ccc(C)c(F)c2)cc1
• InChI: InChI=1S/C27H26FNO3/c1-18-4-10-22(17-25(18)28)29-15-14-20-16-23(30)11-12-24(20)27(29,2)21-8-5-19(6-9-21)7-13-26(31)32-3/h4-13,16-17,30H,14-15H2,1-3H3/b13-7+
• InChIKey: WYOJDAOFSTVZRD-NTUHNPAUSA-N
• XLogP: 5.35
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.51
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[2-(3-fluoro-4-methylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[4-[2-(3-fluoro-4-methylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate (CID 118184836) is methyl (E)-3-[4-[2-(3-fluoro-4-methylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[4-[2-(3-fluoro-4-methylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[4-[2-(3-fluoro-4-methylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(C2(C)c3ccc(O)cc3CCN2c2ccc(C)c(F)c2)cc1.

What is the InChIKey of methyl (E)-3-[4-[2-(3-fluoro-4-methylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate?

The InChIKey is WYOJDAOFSTVZRD-NTUHNPAUSA-N. The full InChI is InChI=1S/C27H26FNO3/c1-18-4-10-22(17-25(18)28)29-15-14-20-16-23(30)11-12-24(20)27(29,2)21-8-5-19(6-9-21)7-13-26(31)32-3/h4-13,16-17,30H,14-15H2,1-3H3/b13-7+.

What are the key properties of methyl (E)-3-[4-[2-(3-fluoro-4-methylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate?

methyl (E)-3-[4-[2-(3-fluoro-4-methylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate has a molecular weight of 431.51 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[4-[2-(3-fluoro-4-methylphenyl)-6-hydroxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 118184836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).