ethane;4-(4-fluorophenyl)-2-hydroxy-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-2-ium

C29H31FNO3+ — CID 156880293

IUPACethane;4-(4-fluorophenyl)-2-hydroxy-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-2-ium
SMILESCC.O[n+]1cc2cc(OCc3ccccc3)ccc2c(-c2ccc(F)cc2)c1C1CCOCC1
InChIInChI=1S/C27H25FNO3.C2H6/c28-23-8-6-20(7-9-23)26-25-11-10-24(32-18-19-4-2-1-3-5-19)16-22(25)17-29(30)27(26)21-12-14-31-15-13-21;1-2/h1-11,16-17,21,30H,12-15,18H2;1-2H3/q+1;
InChIKeyAFQIEGQLHJNKKP-UHFFFAOYSA-N
MW460.57 g/mol
LogP6.67
Rot. Bonds5

About ethane;4-(4-fluorophenyl)-2-hydroxy-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-2-ium

ethane;4-(4-fluorophenyl)-2-hydroxy-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-2-ium (PubChem CID 156880293) has the molecular formula C29H31FNO3+ and a molecular weight of 460.57 g/mol. Its IUPAC name is ethane;4-(4-fluorophenyl)-2-hydroxy-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-2-ium.

Molecular Properties

Compound Nameethane;4-(4-fluorophenyl)-2-hydroxy-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-2-ium
PubChem CID156880293
Molecular FormulaC29H31FNO3+
Molecular Weight460.57 g/mol
Exact Mass460.23
IUPAC Nameethane;4-(4-fluorophenyl)-2-hydroxy-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-2-ium
SMILESCC.O[n+]1cc2cc(OCc3ccccc3)ccc2c(-c2ccc(F)cc2)c1C1CCOCC1
InChIInChI=1S/C27H25FNO3.C2H6/c28-23-8-6-20(7-9-23)26-25-11-10-24(32-18-19-4-2-1-3-5-19)16-22(25)17-29(30)27(26)21-12-14-31-15-13-21;1-2/h1-11,16-17,21,30H,12-15,18H2;1-2H3/q+1;
InChIKeyAFQIEGQLHJNKKP-UHFFFAOYSA-N
XLogP6.67
TPSA42.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-bromo-3-(oxan-4-yl)-2-oxido-7-phenylmethoxyisoquinolin-2-ium
CID 156879963
(3R)-1-[4-(4-fluorophenyl)-3-(oxan-4-yl)-7-phenylmethoxyquinolin-2-yl]-2-methylpyrrolidine-3-carboxylic acid
CID 166773221
[3,5-difluoro-4-(4-phenylmethoxyphenyl)phenyl]methanol;ethanol
CID 70007811
2-[1-[4-(4-fluoro-3-methylphenyl)-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-1-yl]-1,3-thiazolidin-1-yl]ethanamine
CID 166778713
4-(4-fluoro-3-methylphenyl)-3-(oxan-4-yl)-7-phenylmethoxy-1H-isoquinolin-2-ium 2-oxide
CID 175884371
3-[4-cyclopropyl-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-1-yl]oxycyclobutane-1-carboxylic acid
CID 167436374
1-fluoro-4-[(3-phenylmethoxyphenoxy)methyl]benzene
CID 57107453
2-(4-fluorophenyl)-6-phenylmethoxy-1H-indole
CID 44553261
ethane;methyl 2-hydroxy-7-phenoxy-4-phenylmethoxyisoquinolin-2-ium-3-carboxylate
CID 177153483
1-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)-4-(4-fluorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinoline
CID 156880054
9-(4-chlorophenyl)-6-phenylmethoxybenzo[f][2]benzofuran-1,3-dione
CID 10645485
methyl 2-hydroxy-7-phenoxy-4-phenylmethoxyisoquinolin-2-ium-3-carboxylate
CID 177153484

Frequently Asked Questions

What is the IUPAC name of ethane;4-(4-fluorophenyl)-2-hydroxy-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-2-ium?
The IUPAC name of ethane;4-(4-fluorophenyl)-2-hydroxy-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-2-ium (CID 156880293) is ethane;4-(4-fluorophenyl)-2-hydroxy-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-2-ium.
What is the SMILES notation for ethane;4-(4-fluorophenyl)-2-hydroxy-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-2-ium?
The canonical SMILES for ethane;4-(4-fluorophenyl)-2-hydroxy-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-2-ium is CC.O[n+]1cc2cc(OCc3ccccc3)ccc2c(-c2ccc(F)cc2)c1C1CCOCC1.
What is the InChIKey of ethane;4-(4-fluorophenyl)-2-hydroxy-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-2-ium?
The InChIKey is AFQIEGQLHJNKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FNO3.C2H6/c28-23-8-6-20(7-9-23)26-25-11-10-24(32-18-19-4-2-1-3-5-19)16-22(25)17-29(30)27(26)21-12-14-31-15-13-21;1-2/h1-11,16-17,21,30H,12-15,18H2;1-2H3/q+1;.
What are the key properties of ethane;4-(4-fluorophenyl)-2-hydroxy-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-2-ium?
ethane;4-(4-fluorophenyl)-2-hydroxy-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-2-ium has a molecular weight of 460.57 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(4-fluorophenyl)-2-hydroxy-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-2-ium is sourced from PubChem (CID 156880293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).