2-[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypropanoic acid

C21H20FNO4 — CID 156880161

IUPAC2-[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypropanoic acid
SMILESCC(Oc1nc(C(C)C)c(-c2ccc(F)cc2)c2ccc(O)cc12)C(=O)O
InChIInChI=1S/C21H20FNO4/c1-11(2)19-18(13-4-6-14(22)7-5-13)16-9-8-15(24)10-17(16)20(23-19)27-12(3)21(25)26/h4-12,24H,1-3H3,(H,25,26)
InChIKeySATFFOPPXHRFDU-UHFFFAOYSA-N
MW369.39 g/mol
LogP4.72
Rot. Bonds5

About 2-[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypropanoic acid

2-[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypropanoic acid (PubChem CID 156880161) has the molecular formula C21H20FNO4 and a molecular weight of 369.39 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypropanoic acid.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypropanoic acid
PubChem CID156880161
Molecular FormulaC21H20FNO4
Molecular Weight369.39 g/mol
Exact Mass369.14
IUPAC Name2-[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypropanoic acid
SMILESCC(Oc1nc(C(C)C)c(-c2ccc(F)cc2)c2ccc(O)cc12)C(=O)O
InChIInChI=1S/C21H20FNO4/c1-11(2)19-18(13-4-6-14(22)7-5-13)16-9-8-15(24)10-17(16)20(23-19)27-12(3)21(25)26/h4-12,24H,1-3H3,(H,25,26)
InChIKeySATFFOPPXHRFDU-UHFFFAOYSA-N
XLogP4.72
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 ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypropanoic acid?
The IUPAC name of 2-[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypropanoic acid (CID 156880161) is 2-[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypropanoic acid.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypropanoic acid?
The canonical SMILES for 2-[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypropanoic acid is CC(Oc1nc(C(C)C)c(-c2ccc(F)cc2)c2ccc(O)cc12)C(=O)O.
What is the InChIKey of 2-[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypropanoic acid?
The InChIKey is SATFFOPPXHRFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO4/c1-11(2)19-18(13-4-6-14(22)7-5-13)16-9-8-15(24)10-17(16)20(23-19)27-12(3)21(25)26/h4-12,24H,1-3H3,(H,25,26).
What are the key properties of 2-[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypropanoic acid?
2-[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypropanoic acid has a molecular weight of 369.39 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypropanoic acid is sourced from PubChem (CID 156880161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).