4-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;hydrochloride

C21H23Cl2NO5 — CID 135993811

IUPAC4-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;hydrochloride
SMILESCCOc1ccc2c(Cc3cc(OC)c(OC)c(OC)c3Cl)cncc2c1O.Cl
InChIInChI=1S/C21H22ClNO5.ClH/c1-5-28-16-7-6-14-13(10-23-11-15(14)19(16)24)8-12-9-17(25-2)20(26-3)21(27-4)18(12)22;/h6-7,9-11,24H,5,8H2,1-4H3;1H
InChIKeyFEHGXWJJYAKZLZ-UHFFFAOYSA-N
MW440.32 g/mol
LogP5.03
Rot. Bonds7

About 4-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;hydrochloride

4-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;hydrochloride (PubChem CID 135993811) has the molecular formula C21H23Cl2NO5 and a molecular weight of 440.32 g/mol. Its IUPAC name is 4-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;hydrochloride.

Molecular Properties

Compound Name4-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;hydrochloride
PubChem CID135993811
Molecular FormulaC21H23Cl2NO5
Molecular Weight440.32 g/mol
Exact Mass439.10
IUPAC Name4-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;hydrochloride
SMILESCCOc1ccc2c(Cc3cc(OC)c(OC)c(OC)c3Cl)cncc2c1O.Cl
InChIInChI=1S/C21H22ClNO5.ClH/c1-5-28-16-7-6-14-13(10-23-11-15(14)19(16)24)8-12-9-17(25-2)20(26-3)21(27-4)18(12)22;/h6-7,9-11,24H,5,8H2,1-4H3;1H
InChIKeyFEHGXWJJYAKZLZ-UHFFFAOYSA-N
XLogP5.03
TPSA70.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.32
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;hydrochloride?
The IUPAC name of 4-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;hydrochloride (CID 135993811) is 4-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;hydrochloride.
What is the SMILES notation for 4-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;hydrochloride?
The canonical SMILES for 4-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;hydrochloride is CCOc1ccc2c(Cc3cc(OC)c(OC)c(OC)c3Cl)cncc2c1O.Cl.
What is the InChIKey of 4-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;hydrochloride?
The InChIKey is FEHGXWJJYAKZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO5.ClH/c1-5-28-16-7-6-14-13(10-23-11-15(14)19(16)24)8-12-9-17(25-2)20(26-3)21(27-4)18(12)22;/h6-7,9-11,24H,5,8H2,1-4H3;1H.
What are the key properties of 4-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;hydrochloride?
4-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;hydrochloride has a molecular weight of 440.32 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-7-ethoxyisoquinolin-8-ol;hydrochloride is sourced from PubChem (CID 135993811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).