4-chloro-2-(6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenol

C18H20ClNO3 — CID 5195515

IUPAC4-chloro-2-(6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenol
SMILESCCOc1cc2c(cc1OC)C(c1cc(Cl)ccc1O)NCC2
InChIInChI=1S/C18H20ClNO3/c1-3-23-17-8-11-6-7-20-18(13(11)10-16(17)22-2)14-9-12(19)4-5-15(14)21/h4-5,8-10,18,20-21H,3,6-7H2,1-2H3
InChIKeyGBOYOTBDUIXBCB-UHFFFAOYSA-N
MW333.82 g/mol
LogP3.69
Rot. Bonds4

About 4-chloro-2-(6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenol

4-chloro-2-(6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenol (PubChem CID 5195515) has the molecular formula C18H20ClNO3 and a molecular weight of 333.82 g/mol. Its IUPAC name is 4-chloro-2-(6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenol.

Molecular Properties

Compound Name4-chloro-2-(6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenol
PubChem CID5195515
Molecular FormulaC18H20ClNO3
Molecular Weight333.82 g/mol
Exact Mass333.11
IUPAC Name4-chloro-2-(6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenol
SMILESCCOc1cc2c(cc1OC)C(c1cc(Cl)ccc1O)NCC2
InChIInChI=1S/C18H20ClNO3/c1-3-23-17-8-11-6-7-20-18(13(11)10-16(17)22-2)14-9-12(19)4-5-15(14)21/h4-5,8-10,18,20-21H,3,6-7H2,1-2H3
InChIKeyGBOYOTBDUIXBCB-UHFFFAOYSA-N
XLogP3.69
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dichlorophenyl)-7-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 3450149
1-(4-chlorophenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 90485258
2-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]phenol
CID 674048
4-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenol
CID 672690
5-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenol
CID 672700
7-ethoxy-6-methoxy-1-(2,4,5-trimethylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 5135970
1-(2,5-dimethoxyphenyl)-7-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 5145855
6,7-diethoxy-1-(4-fluoro-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 4662563
6-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 4318685
1-(3,4-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3351200
(1S)-1-(3,4-dimethoxyphenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 729177
6,7-diethoxy-1-(2-methoxy-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 3994992

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenol?
The IUPAC name of 4-chloro-2-(6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenol (CID 5195515) is 4-chloro-2-(6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenol.
What is the SMILES notation for 4-chloro-2-(6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenol?
The canonical SMILES for 4-chloro-2-(6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenol is CCOc1cc2c(cc1OC)C(c1cc(Cl)ccc1O)NCC2.
What is the InChIKey of 4-chloro-2-(6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenol?
The InChIKey is GBOYOTBDUIXBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO3/c1-3-23-17-8-11-6-7-20-18(13(11)10-16(17)22-2)14-9-12(19)4-5-15(14)21/h4-5,8-10,18,20-21H,3,6-7H2,1-2H3.
What are the key properties of 4-chloro-2-(6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenol?
4-chloro-2-(6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenol has a molecular weight of 333.82 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)phenol is sourced from PubChem (CID 5195515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).