4-[[3,4-dimethoxy-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol;dihydrochloride

C22H24Cl2F3NO5 — CID 135993789

IUPAC4-[[3,4-dimethoxy-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol;dihydrochloride
SMILESCCOc1ccc2c(Cc3cc(OC)c(OC)c(OCC(F)(F)F)c3)cncc2c1O.Cl.Cl
InChIInChI=1S/C22H22F3NO5.2ClH/c1-4-30-17-6-5-15-14(10-26-11-16(15)20(17)27)7-13-8-18(28-2)21(29-3)19(9-13)31-12-22(23,24)25;;/h5-6,8-11,27H,4,7,12H2,1-3H3;2*1H
InChIKeyVLACTIAXKAALFF-UHFFFAOYSA-N
MW510.34 g/mol
LogP5.73
Rot. Bonds8

About 4-[[3,4-dimethoxy-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol;dihydrochloride

4-[[3,4-dimethoxy-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol;dihydrochloride (PubChem CID 135993789) has the molecular formula C22H24Cl2F3NO5 and a molecular weight of 510.34 g/mol. Its IUPAC name is 4-[[3,4-dimethoxy-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol;dihydrochloride.

Molecular Properties

Compound Name4-[[3,4-dimethoxy-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol;dihydrochloride
PubChem CID135993789
Molecular FormulaC22H24Cl2F3NO5
Molecular Weight510.34 g/mol
Exact Mass509.10
IUPAC Name4-[[3,4-dimethoxy-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol;dihydrochloride
SMILESCCOc1ccc2c(Cc3cc(OC)c(OC)c(OCC(F)(F)F)c3)cncc2c1O.Cl.Cl
InChIInChI=1S/C22H22F3NO5.2ClH/c1-4-30-17-6-5-15-14(10-26-11-16(15)20(17)27)7-13-8-18(28-2)21(29-3)19(9-13)31-12-22(23,24)25;;/h5-6,8-11,27H,4,7,12H2,1-3H3;2*1H
InChIKeyVLACTIAXKAALFF-UHFFFAOYSA-N
XLogP5.73
TPSA70.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.34
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[3,4-dimethoxy-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol;dihydrochloride with MolForge

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Related Compounds

4-[[3,4-dimethoxy-5-(2-methylpropoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol
CID 135993788
4-[(3,5-dimethoxy-4-prop-2-enoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;hydrochloride
CID 135993762
4-[(3-amino-4-ethoxy-5-methoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;methane
CID 161062966
4-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;hydrochloride
CID 135993811
7-ethoxy-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methyl]isoquinolin-8-ol
CID 135993701
4-[(4-anilino-3,5-dimethoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol
CID 135993739
4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinoline-8-thiol
CID 137161499
O-[4-[(3,5-dimethoxy-4-propoxyphenyl)methyl]-7-ethoxyisoquinolin-8-yl] N,N-dimethylcarbamothioate;hydrochloride
CID 54761266
tert-butyl N-[[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]sulfamoyl]carbamate
CID 86685185
(2S)-2-amino-N-[7-ethoxy-4-[(3,4,5-trimethoxyphenyl)methyl]isoquinolin-8-yl]-3-hydroxypropanamide
CID 54760906
4-[(2-hydroxyphenyl)methyl]-7-methoxyisoquinolin-8-ol;hydrochloride
CID 135482744
4-[[3,4-dimethoxy-5-(2-methylpropoxy)phenyl]methyl]-1-ethoxyisoquinolin-8-ol
CID 137045480

Frequently Asked Questions

What is the IUPAC name of 4-[[3,4-dimethoxy-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol;dihydrochloride?
The IUPAC name of 4-[[3,4-dimethoxy-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol;dihydrochloride (CID 135993789) is 4-[[3,4-dimethoxy-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol;dihydrochloride.
What is the SMILES notation for 4-[[3,4-dimethoxy-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol;dihydrochloride?
The canonical SMILES for 4-[[3,4-dimethoxy-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol;dihydrochloride is CCOc1ccc2c(Cc3cc(OC)c(OC)c(OCC(F)(F)F)c3)cncc2c1O.Cl.Cl.
What is the InChIKey of 4-[[3,4-dimethoxy-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol;dihydrochloride?
The InChIKey is VLACTIAXKAALFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO5.2ClH/c1-4-30-17-6-5-15-14(10-26-11-16(15)20(17)27)7-13-8-18(28-2)21(29-3)19(9-13)31-12-22(23,24)25;;/h5-6,8-11,27H,4,7,12H2,1-3H3;2*1H.
What are the key properties of 4-[[3,4-dimethoxy-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol;dihydrochloride?
4-[[3,4-dimethoxy-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol;dihydrochloride has a molecular weight of 510.34 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,4-dimethoxy-5-(2,2,2-trifluoroethoxy)phenyl]methyl]-7-ethoxyisoquinolin-8-ol;dihydrochloride is sourced from PubChem (CID 135993789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).