(E)-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one

C27H26FNO4 — CID 6162212

About (E)-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one

(E)-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one (PubChem CID 6162212) has the molecular formula C27H26FNO4 and a molecular weight of 447.51 g/mol. Its IUPAC name is (E)-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one
• PubChem CID: 6162212
• Molecular Formula: C27H26FNO4
• Molecular Weight: 447.51 g/mol
• Exact Mass: 447.18
• IUPAC Name: (E)-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one
• SMILES: COc1cc2c(cc1OC)C(COc1ccc(F)cc1)N(C(=O)/C=C/c1ccccc1)CC2
• InChI: InChI=1S/C27H26FNO4/c1-31-25-16-20-14-15-29(27(30)13-8-19-6-4-3-5-7-19)24(23(20)17-26(25)32-2)18-33-22-11-9-21(28)10-12-22/h3-13,16-17,24H,14-15,18H2,1-2H3/b13-8+
• InChIKey: TXMIDRACNKSZPW-MDWZMJQESA-N
• XLogP: 5.06
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.51
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
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 (E)-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one?

The IUPAC name of (E)-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one (CID 6162212) is (E)-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one.

What is the SMILES notation for (E)-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one?

The canonical SMILES for (E)-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one is COc1cc2c(cc1OC)C(COc1ccc(F)cc1)N(C(=O)/C=C/c1ccccc1)CC2.

What is the InChIKey of (E)-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one?

The InChIKey is TXMIDRACNKSZPW-MDWZMJQESA-N. The full InChI is InChI=1S/C27H26FNO4/c1-31-25-16-20-14-15-29(27(30)13-8-19-6-4-3-5-7-19)24(23(20)17-26(25)32-2)18-33-22-11-9-21(28)10-12-22/h3-13,16-17,24H,14-15,18H2,1-2H3/b13-8+.

What are the key properties of (E)-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one?

(E)-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one has a molecular weight of 447.51 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 6162212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).