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

C26H23F2NO5 — CID 71612466

IUPAC2-[3-[5-fluoro-2-[2-(4-fluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)COc1ccc(F)cc1)CC2
InChIInChI=1S/C26H23F2NO5/c1-33-24-9-2-16(13-26(31)32)12-21(24)19-7-8-23(28)20-10-11-29(14-22(19)20)25(30)15-34-18-5-3-17(27)4-6-18/h2-9,12H,10-11,13-15H2,1H3,(H,31,32)
InChIKeySGCPSGUFVLZNPR-UHFFFAOYSA-N
MW467.47 g/mol
LogP4.23
Rot. Bonds7

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

2-[3-[5-fluoro-2-[2-(4-fluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid (PubChem CID 71612466) has the molecular formula C26H23F2NO5 and a molecular weight of 467.47 g/mol. Its IUPAC name is 2-[3-[5-fluoro-2-[2-(4-fluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-fluoro-2-[2-(4-fluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
PubChem CID71612466
Molecular FormulaC26H23F2NO5
Molecular Weight467.47 g/mol
Exact Mass467.15
IUPAC Name2-[3-[5-fluoro-2-[2-(4-fluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)COc1ccc(F)cc1)CC2
InChIInChI=1S/C26H23F2NO5/c1-33-24-9-2-16(13-26(31)32)12-21(24)19-7-8-23(28)20-10-11-29(14-22(19)20)25(30)15-34-18-5-3-17(27)4-6-18/h2-9,12H,10-11,13-15H2,1H3,(H,31,32)
InChIKeySGCPSGUFVLZNPR-UHFFFAOYSA-N
XLogP4.23
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2s)-Tert-Butoxy[4-(8-Fluoro-5-Methyl-3,4-Dihydro-2h-Chromen-6-Yl)-2-Methyl-1-Oxo-1,2-Dihydroisoquinolin-3-Yl]ethanoic Acid
CID 68295552
2-(2''-(((Benzyloxycarbonyl)(ethyl)amino)methyl)-4''-fluoro-6-methoxybiphenyl-3-yl)acetic acid
CID 44158825
(2S)-2-amino-N-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-ethoxyphenyl]methyl]-3-(4-hydroxy-2,6-dimethylphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 155514661
2-Diphenylacetyl-5-(4-methoxy-benzyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid
CID 10368357
2-Diphenylacetyl-5-(4-methoxy-phenyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid
CID 10435148
2-[3-[2-[[Ethyl(methoxycarbonyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 44159411
{2'-[(Benzyloxycarbonyl-methyl-amino)-methyl]-6-methoxy-4'-trifluoromethyl-biphenyl-3-yl)-acetic acid
CID 44159529
{2'-[(Benzyloxycarbonyl-ethyl-amino)-methyl]-6-methoxy-4'-trifluoromethyl-biphenyl-3-yl}-acetic acid
CID 44159530
{2'-[(Benzyloxycarbonyl-cyclobutyl-amino)-methyl]-6-methoxy-4'-trifluoromethyl-biphenyl-3-yl}-acetic acid
CID 44159647
{2'-[(Benzyloxycarbonyl-cyclopropyl-amino)-methyl]-6-methoxy-4'-trifluoromethyl-biphenyl-3-yl}-acetic acid
CID 44159648
2-[3-[2-[[(3,5-Difluorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 44159770
2-[3-[2-[[Ethyl-[(4-fluorophenyl)methoxycarbonyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 44159771

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-fluoro-2-[2-(4-fluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[5-fluoro-2-[2-(4-fluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid (CID 71612466) is 2-[3-[5-fluoro-2-[2-(4-fluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[5-fluoro-2-[2-(4-fluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[5-fluoro-2-[2-(4-fluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)COc1ccc(F)cc1)CC2.
What is the InChIKey of 2-[3-[5-fluoro-2-[2-(4-fluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
The InChIKey is SGCPSGUFVLZNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2NO5/c1-33-24-9-2-16(13-26(31)32)12-21(24)19-7-8-23(28)20-10-11-29(14-22(19)20)25(30)15-34-18-5-3-17(27)4-6-18/h2-9,12H,10-11,13-15H2,1H3,(H,31,32).
What are the key properties of 2-[3-[5-fluoro-2-[2-(4-fluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid?
2-[3-[5-fluoro-2-[2-(4-fluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid has a molecular weight of 467.47 g/mol, XLogP of 4.23, 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-(4-fluorophenoxy)acetyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 71612466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).