2-[3-[5-fluoro-2-(2-phenoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid

C26H24FNO5 — CID 71612352

IUPAC2-[3-[5-fluoro-2-(2-phenoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)COc1ccccc1)CC2
InChIInChI=1S/C26H24FNO5/c1-32-24-10-7-17(14-26(30)31)13-21(24)19-8-9-23(27)20-11-12-28(15-22(19)20)25(29)16-33-18-5-3-2-4-6-18/h2-10,13H,11-12,14-16H2,1H3,(H,30,31)
InChIKeyPXKMWDTWVUQHML-UHFFFAOYSA-N
MW449.48 g/mol
LogP4.09
Rot. Bonds7

About 2-[3-[5-fluoro-2-(2-phenoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid

2-[3-[5-fluoro-2-(2-phenoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid (PubChem CID 71612352) has the molecular formula C26H24FNO5 and a molecular weight of 449.48 g/mol. Its IUPAC name is 2-[3-[5-fluoro-2-(2-phenoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-fluoro-2-(2-phenoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
PubChem CID71612352
Molecular FormulaC26H24FNO5
Molecular Weight449.48 g/mol
Exact Mass449.16
IUPAC Name2-[3-[5-fluoro-2-(2-phenoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)COc1ccccc1)CC2
InChIInChI=1S/C26H24FNO5/c1-32-24-10-7-17(14-26(30)31)13-21(24)19-8-9-23(27)20-11-12-28(15-22(19)20)25(29)16-33-18-5-3-2-4-6-18/h2-10,13H,11-12,14-16H2,1H3,(H,30,31)
InChIKeyPXKMWDTWVUQHML-UHFFFAOYSA-N
XLogP4.09
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[5-fluoro-2-(2-phenoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-fluoro-2-(2-phenoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[5-fluoro-2-(2-phenoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid (CID 71612352) is 2-[3-[5-fluoro-2-(2-phenoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[5-fluoro-2-(2-phenoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[5-fluoro-2-(2-phenoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)COc1ccccc1)CC2.
What is the InChIKey of 2-[3-[5-fluoro-2-(2-phenoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The InChIKey is PXKMWDTWVUQHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO5/c1-32-24-10-7-17(14-26(30)31)13-21(24)19-8-9-23(27)20-11-12-28(15-22(19)20)25(29)16-33-18-5-3-2-4-6-18/h2-10,13H,11-12,14-16H2,1H3,(H,30,31).
What are the key properties of 2-[3-[5-fluoro-2-(2-phenoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
2-[3-[5-fluoro-2-(2-phenoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid has a molecular weight of 449.48 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-fluoro-2-(2-phenoxyacetyl)-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 71612352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).