1-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]ethanone

C31H28FNO2 — CID 23440714

IUPAC1-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(CC2c3ccc(OCc4ccccc4)cc3CCN2c2ccc(F)cc2)cc1
InChIInChI=1S/C31H28FNO2/c1-22(34)25-9-7-23(8-10-25)19-31-30-16-15-29(35-21-24-5-3-2-4-6-24)20-26(30)17-18-33(31)28-13-11-27(32)12-14-28/h2-16,20,31H,17-19,21H2,1H3
InChIKeyOFYMLGWMBHJPLR-UHFFFAOYSA-N
MW465.57 g/mol
LogP6.95
Rot. Bonds7

About 1-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]ethanone

1-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]ethanone (PubChem CID 23440714) has the molecular formula C31H28FNO2 and a molecular weight of 465.57 g/mol. Its IUPAC name is 1-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]ethanone
PubChem CID23440714
Molecular FormulaC31H28FNO2
Molecular Weight465.57 g/mol
Exact Mass465.21
IUPAC Name1-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(CC2c3ccc(OCc4ccccc4)cc3CCN2c2ccc(F)cc2)cc1
InChIInChI=1S/C31H28FNO2/c1-22(34)25-9-7-23(8-10-25)19-31-30-16-15-29(35-21-24-5-3-2-4-6-24)20-26(30)17-18-33(31)28-13-11-27(32)12-14-28/h2-16,20,31H,17-19,21H2,1H3
InChIKeyOFYMLGWMBHJPLR-UHFFFAOYSA-N
XLogP6.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.57
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]ethanone?
The IUPAC name of 1-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]ethanone (CID 23440714) is 1-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]ethanone is CC(=O)c1ccc(CC2c3ccc(OCc4ccccc4)cc3CCN2c2ccc(F)cc2)cc1.
What is the InChIKey of 1-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]ethanone?
The InChIKey is OFYMLGWMBHJPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FNO2/c1-22(34)25-9-7-23(8-10-25)19-31-30-16-15-29(35-21-24-5-3-2-4-6-24)20-26(30)17-18-33(31)28-13-11-27(32)12-14-28/h2-16,20,31H,17-19,21H2,1H3.
What are the key properties of 1-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]ethanone?
1-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]ethanone has a molecular weight of 465.57 g/mol, XLogP of 6.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 23440714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).