2-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(1-hydroxypropan-2-yl)isoquinolin-1-yl]oxyacetic acid

C21H20FNO5 — CID 156879967

IUPAC2-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(1-hydroxypropan-2-yl)isoquinolin-1-yl]oxyacetic acid
SMILESCc1cc(-c2c(C(C)CO)nc(OCC(=O)O)c3cc(O)ccc23)ccc1F
InChIInChI=1S/C21H20FNO5/c1-11-7-13(3-6-17(11)22)19-15-5-4-14(25)8-16(15)21(28-10-18(26)27)23-20(19)12(2)9-24/h3-8,12,24-25H,9-10H2,1-2H3,(H,26,27)
InChIKeyNXMVICSJCDAMCQ-UHFFFAOYSA-N
MW385.39 g/mol
LogP3.61
Rot. Bonds6

About 2-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(1-hydroxypropan-2-yl)isoquinolin-1-yl]oxyacetic acid

2-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(1-hydroxypropan-2-yl)isoquinolin-1-yl]oxyacetic acid (PubChem CID 156879967) has the molecular formula C21H20FNO5 and a molecular weight of 385.39 g/mol. Its IUPAC name is 2-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(1-hydroxypropan-2-yl)isoquinolin-1-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(1-hydroxypropan-2-yl)isoquinolin-1-yl]oxyacetic acid
PubChem CID156879967
Molecular FormulaC21H20FNO5
Molecular Weight385.39 g/mol
Exact Mass385.13
IUPAC Name2-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(1-hydroxypropan-2-yl)isoquinolin-1-yl]oxyacetic acid
SMILESCc1cc(-c2c(C(C)CO)nc(OCC(=O)O)c3cc(O)ccc23)ccc1F
InChIInChI=1S/C21H20FNO5/c1-11-7-13(3-6-17(11)22)19-15-5-4-14(25)8-16(15)21(28-10-18(26)27)23-20(19)12(2)9-24/h3-8,12,24-25H,9-10H2,1-2H3,(H,26,27)
InChIKeyNXMVICSJCDAMCQ-UHFFFAOYSA-N
XLogP3.61
TPSA99.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2s)-Tert-Butoxy[4-(8-Fluoro-5-Methyl-3,4-Dihydro-2h-Chromen-6-Yl)-2-Methylquinolin-3-Yl]ethanoic Acid
CID 44198672
3-[4-[[3-[2,6-Dimethyl-4-[(6-methyl-2-pyridinyl)oxy]phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid;hydrochloride
CID 57413374
6-(2-Fluoroethoxy)-1-[(3-fluoro-4-methoxyphenyl)methyl]-7-methoxyisoquinoline;oxalic acid
CID 54576310
6-(2-Fluoroethoxy)-7-methoxy-1-[(4-methoxy-3-methylphenyl)methyl]isoquinoline;oxalic acid
CID 54576312
1-[[3-(2-Fluoroethoxy)-4-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid
CID 54576314
1-[[4-(2-Fluoroethoxy)-3-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid
CID 54576316
1-[[4-[2-(2-Fluoroethoxy)ethoxy]-3-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid
CID 54576524
7-(2-Fluoroethoxy)-6-methoxy-1-[(4-methoxy-3-methylphenyl)methyl]isoquinoline;oxalic acid
CID 54769999
7-(2-Fluoroethoxy)-1-[(2-fluoro-4-methoxyphenyl)methyl]-6-methoxyisoquinoline;oxalic acid
CID 54770001
7-(2-Fluoroethoxy)-1-[(3-fluorophenyl)methyl]-6-methoxyisoquinoline;oxalic acid
CID 54770004
7-(2-Fluoroethoxy)-1-[(3-fluoro-4-methoxyphenyl)methyl]-6-methoxyisoquinoline;oxalic acid
CID 54770211
7-(2-Fluoroethoxy)-1-[(4-fluoro-3-methoxyphenyl)methyl]-6-methoxyisoquinoline;oxalic acid
CID 54770214

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(1-hydroxypropan-2-yl)isoquinolin-1-yl]oxyacetic acid?
The IUPAC name of 2-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(1-hydroxypropan-2-yl)isoquinolin-1-yl]oxyacetic acid (CID 156879967) is 2-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(1-hydroxypropan-2-yl)isoquinolin-1-yl]oxyacetic acid.
What is the SMILES notation for 2-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(1-hydroxypropan-2-yl)isoquinolin-1-yl]oxyacetic acid?
The canonical SMILES for 2-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(1-hydroxypropan-2-yl)isoquinolin-1-yl]oxyacetic acid is Cc1cc(-c2c(C(C)CO)nc(OCC(=O)O)c3cc(O)ccc23)ccc1F.
What is the InChIKey of 2-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(1-hydroxypropan-2-yl)isoquinolin-1-yl]oxyacetic acid?
The InChIKey is NXMVICSJCDAMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO5/c1-11-7-13(3-6-17(11)22)19-15-5-4-14(25)8-16(15)21(28-10-18(26)27)23-20(19)12(2)9-24/h3-8,12,24-25H,9-10H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(1-hydroxypropan-2-yl)isoquinolin-1-yl]oxyacetic acid?
2-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(1-hydroxypropan-2-yl)isoquinolin-1-yl]oxyacetic acid has a molecular weight of 385.39 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(1-hydroxypropan-2-yl)isoquinolin-1-yl]oxyacetic acid is sourced from PubChem (CID 156879967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).