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

C21H20FNO4 — CID 156879986

IUPAC2-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxyacetic acid
SMILESCc1cc(-c2c(C(C)C)nc(OCC(=O)O)c3cc(O)ccc23)ccc1F
InChIInChI=1S/C21H20FNO4/c1-11(2)20-19(13-4-7-17(22)12(3)8-13)15-6-5-14(24)9-16(15)21(23-20)27-10-18(25)26/h4-9,11,24H,10H2,1-3H3,(H,25,26)
InChIKeyLNDTZRMKRQTTKX-UHFFFAOYSA-N
MW369.39 g/mol
LogP4.64
Rot. Bonds5

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

2-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxyacetic acid (PubChem CID 156879986) has the molecular formula C21H20FNO4 and a molecular weight of 369.39 g/mol. Its IUPAC name is 2-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxyacetic acid
PubChem CID156879986
Molecular FormulaC21H20FNO4
Molecular Weight369.39 g/mol
Exact Mass369.14
IUPAC Name2-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxyacetic acid
SMILESCc1cc(-c2c(C(C)C)nc(OCC(=O)O)c3cc(O)ccc23)ccc1F
InChIInChI=1S/C21H20FNO4/c1-11(2)20-19(13-4-7-17(22)12(3)8-13)15-6-5-14(24)9-16(15)21(23-20)27-10-18(25)26/h4-9,11,24H,10H2,1-3H3,(H,25,26)
InChIKeyLNDTZRMKRQTTKX-UHFFFAOYSA-N
XLogP4.64
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxyacetic acid?
The IUPAC name of 2-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxyacetic acid (CID 156879986) is 2-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxyacetic acid.
What is the SMILES notation for 2-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxyacetic acid?
The canonical SMILES for 2-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxyacetic acid is Cc1cc(-c2c(C(C)C)nc(OCC(=O)O)c3cc(O)ccc23)ccc1F.
What is the InChIKey of 2-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxyacetic acid?
The InChIKey is LNDTZRMKRQTTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO4/c1-11(2)20-19(13-4-7-17(22)12(3)8-13)15-6-5-14(24)9-16(15)21(23-20)27-10-18(25)26/h4-9,11,24H,10H2,1-3H3,(H,25,26).
What are the key properties of 2-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxyacetic acid?
2-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxyacetic acid has a molecular weight of 369.39 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxyacetic acid is sourced from PubChem (CID 156879986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).