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

C23H24FNO3 — CID 156880083

IUPAC4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]butanoic acid
SMILESCc1cc(-c2c(C(C)C)nc(CCCC(=O)O)c3cc(O)ccc23)ccc1F
InChIInChI=1S/C23H24FNO3/c1-13(2)23-22(15-7-10-19(24)14(3)11-15)17-9-8-16(26)12-18(17)20(25-23)5-4-6-21(27)28/h7-13,26H,4-6H2,1-3H3,(H,27,28)
InChIKeyPQGPPUSELHBIEQ-UHFFFAOYSA-N
MW381.45 g/mol
LogP5.59
Rot. Bonds6

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

4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]butanoic acid (PubChem CID 156880083) has the molecular formula C23H24FNO3 and a molecular weight of 381.45 g/mol. Its IUPAC name is 4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]butanoic acid
PubChem CID156880083
Molecular FormulaC23H24FNO3
Molecular Weight381.45 g/mol
Exact Mass381.17
IUPAC Name4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]butanoic acid
SMILESCc1cc(-c2c(C(C)C)nc(CCCC(=O)O)c3cc(O)ccc23)ccc1F
InChIInChI=1S/C23H24FNO3/c1-13(2)23-22(15-7-10-19(24)14(3)11-15)17-9-8-16(26)12-18(17)20(25-23)5-4-6-21(27)28/h7-13,26H,4-6H2,1-3H3,(H,27,28)
InChIKeyPQGPPUSELHBIEQ-UHFFFAOYSA-N
XLogP5.59
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.45
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]butanoic acid?
The IUPAC name of 4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]butanoic acid (CID 156880083) is 4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]butanoic acid?
The canonical SMILES for 4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]butanoic acid is Cc1cc(-c2c(C(C)C)nc(CCCC(=O)O)c3cc(O)ccc23)ccc1F.
What is the InChIKey of 4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]butanoic acid?
The InChIKey is PQGPPUSELHBIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO3/c1-13(2)23-22(15-7-10-19(24)14(3)11-15)17-9-8-16(26)12-18(17)20(25-23)5-4-6-21(27)28/h7-13,26H,4-6H2,1-3H3,(H,27,28).
What are the key properties of 4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]butanoic acid?
4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]butanoic acid has a molecular weight of 381.45 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]butanoic acid is sourced from PubChem (CID 156880083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).