2-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-fluorophenoxy]acetic acid

C19H20FNO5 — CID 141396383

IUPAC2-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-fluorophenoxy]acetic acid
SMILESCOc1cc2c(cc1OC)C(c1cc(F)ccc1OCC(=O)O)NCC2
InChIInChI=1S/C19H20FNO5/c1-24-16-7-11-5-6-21-19(13(11)9-17(16)25-2)14-8-12(20)3-4-15(14)26-10-18(22)23/h3-4,7-9,19,21H,5-6,10H2,1-2H3,(H,22,23)
InChIKeyCXNTZQROIJAMSR-UHFFFAOYSA-N
MW361.37 g/mol
LogP2.54
Rot. Bonds6

About 2-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-fluorophenoxy]acetic acid

2-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-fluorophenoxy]acetic acid (PubChem CID 141396383) has the molecular formula C19H20FNO5 and a molecular weight of 361.37 g/mol. Its IUPAC name is 2-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-fluorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-fluorophenoxy]acetic acid
PubChem CID141396383
Molecular FormulaC19H20FNO5
Molecular Weight361.37 g/mol
Exact Mass361.13
IUPAC Name2-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-fluorophenoxy]acetic acid
SMILESCOc1cc2c(cc1OC)C(c1cc(F)ccc1OCC(=O)O)NCC2
InChIInChI=1S/C19H20FNO5/c1-24-16-7-11-5-6-21-19(13(11)9-17(16)25-2)14-8-12(20)3-4-15(14)26-10-18(22)23/h3-4,7-9,19,21H,5-6,10H2,1-2H3,(H,22,23)
InChIKeyCXNTZQROIJAMSR-UHFFFAOYSA-N
XLogP2.54
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-fluorophenoxy]acetic acid with MolForge

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Related Compounds

1-(5-fluoro-2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 106543736
6-methoxy-7-phenylmethoxy-1-(2-phenylmethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 4026358
1-(5-ethyl-2-methoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3938747
1-(5-bromo-2-methoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3969108
6,7-dimethoxy-1-(2-methoxy-5-phenylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 3933411
1-(2,5-dimethoxyphenyl)-7-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 5145855
2-(5-fluoro-2-methoxyphenyl)pyrrolidin-3-one
CID 83834380
6,7-diethoxy-1-(2-methoxy-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 3994992
(2R)-2-[4-[(1R)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenoxy]propanoic acid
CID 1273069
1-(4-ethylphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3248607
1-(3,4-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3351200
6-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 4318685

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-fluorophenoxy]acetic acid?
The IUPAC name of 2-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-fluorophenoxy]acetic acid (CID 141396383) is 2-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-fluorophenoxy]acetic acid.
What is the SMILES notation for 2-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-fluorophenoxy]acetic acid?
The canonical SMILES for 2-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-fluorophenoxy]acetic acid is COc1cc2c(cc1OC)C(c1cc(F)ccc1OCC(=O)O)NCC2.
What is the InChIKey of 2-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-fluorophenoxy]acetic acid?
The InChIKey is CXNTZQROIJAMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO5/c1-24-16-7-11-5-6-21-19(13(11)9-17(16)25-2)14-8-12(20)3-4-15(14)26-10-18(22)23/h3-4,7-9,19,21H,5-6,10H2,1-2H3,(H,22,23).
What are the key properties of 2-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-fluorophenoxy]acetic acid?
2-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-fluorophenoxy]acetic acid has a molecular weight of 361.37 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-4-fluorophenoxy]acetic acid is sourced from PubChem (CID 141396383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).