3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]propanoic acid

C26H26FNO3 — CID 118166614

IUPAC3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]propanoic acid
SMILESCOc1ccc2c(c1)CCN(c1ccc(F)cc1)C2(C)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C26H26FNO3/c1-26(20-6-3-18(4-7-20)5-14-25(29)30)24-13-12-23(31-2)17-19(24)15-16-28(26)22-10-8-21(27)9-11-22/h3-4,6-13,17H,5,14-16H2,1-2H3,(H,29,30)
InChIKeyDHJLMJUVCUKBLF-UHFFFAOYSA-N
MW419.50 g/mol
LogP5.18
Rot. Bonds6

About 3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]propanoic acid

3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]propanoic acid (PubChem CID 118166614) has the molecular formula C26H26FNO3 and a molecular weight of 419.50 g/mol. Its IUPAC name is 3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]propanoic acid
PubChem CID118166614
Molecular FormulaC26H26FNO3
Molecular Weight419.50 g/mol
Exact Mass419.19
IUPAC Name3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]propanoic acid
SMILESCOc1ccc2c(c1)CCN(c1ccc(F)cc1)C2(C)c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C26H26FNO3/c1-26(20-6-3-18(4-7-20)5-14-25(29)30)24-13-12-23(31-2)17-19(24)15-16-28(26)22-10-8-21(27)9-11-22/h3-4,6-13,17H,5,14-16H2,1-2H3,(H,29,30)
InChIKeyDHJLMJUVCUKBLF-UHFFFAOYSA-N
XLogP5.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.50
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]propanoic acid (CID 118166614) is 3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]propanoic acid is COc1ccc2c(c1)CCN(c1ccc(F)cc1)C2(C)c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]propanoic acid?
The InChIKey is DHJLMJUVCUKBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO3/c1-26(20-6-3-18(4-7-20)5-14-25(29)30)24-13-12-23(31-2)17-19(24)15-16-28(26)22-10-8-21(27)9-11-22/h3-4,6-13,17H,5,14-16H2,1-2H3,(H,29,30).
What are the key properties of 3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]propanoic acid?
3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]propanoic acid has a molecular weight of 419.50 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-fluorophenyl)-6-methoxy-1-methyl-3,4-dihydroisoquinolin-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 118166614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).