2-[4-chloro-2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid

C25H21ClFNO5 — CID 56597421

IUPAC2-[4-chloro-2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2cccc(F)c2CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H21ClFNO5/c26-17-9-10-22(32-15-23(29)30)20(13-17)24-19-7-4-8-21(27)18(19)11-12-28(24)25(31)33-14-16-5-2-1-3-6-16/h1-10,13,24H,11-12,14-15H2,(H,29,30)
InChIKeyANSNOAYGVKGLAT-UHFFFAOYSA-N
MW469.90 g/mol
LogP5.23
Rot. Bonds6

About 2-[4-chloro-2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid

2-[4-chloro-2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid (PubChem CID 56597421) has the molecular formula C25H21ClFNO5 and a molecular weight of 469.90 g/mol. Its IUPAC name is 2-[4-chloro-2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
PubChem CID56597421
Molecular FormulaC25H21ClFNO5
Molecular Weight469.90 g/mol
Exact Mass469.11
IUPAC Name2-[4-chloro-2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1C1c2cccc(F)c2CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C25H21ClFNO5/c26-17-9-10-22(32-15-23(29)30)20(13-17)24-19-7-4-8-21(27)18(19)11-12-28(24)25(31)33-14-16-5-2-1-3-6-16/h1-10,13,24H,11-12,14-15H2,(H,29,30)
InChIKeyANSNOAYGVKGLAT-UHFFFAOYSA-N
XLogP5.23
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.90
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-chloro-2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid with MolForge

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Related Compounds

[4-chloro-2-[[(3S)-4-[(4-fluorophenyl)acetyl]-3-methyl-1-piperazinyl]methyl]phenoxy]-acetic Acid
CID 11633473
2-(4-chloro-2-(((3S,5R)-3,5-dimethyl-4-(2-phenylacetyl)piperazin-1-yl)methyl)phenoxy)acetic acid
CID 11604412
(S)-2-(4-chloro-2-((3-methyl-4-(2-phenylacetyl)piperazin-1-yl)methyl)phenoxy)acetic acid
CID 11640298
2-[3-chloro-5-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid
CID 71611700
2-[4-chloro-2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid
CID 71611837
2-[4-chloro-3-(5-methyl-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid
CID 89648514
8-(4-Carboxymethoxy-phenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid benzyl ester
CID 89648579
2-[3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid
CID 89648671
2-[4-chloro-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid
CID 89648732
2-(3-(2-((Benzyloxy)carbonyl)-1,2,3,4-tetrahydroisoquinolin-8-yl)-4-chlorophenoxy)acetic acid
CID 89648848
2-[3-[2-[(5-chloro-2-fluorophenyl)methoxycarbonyl]-5-fluoro-3,4-dihydro-1H-isoquinolin-8-yl]-4-ethoxyphenyl]acetic acid
CID 89648881
2-[4-fluoro-2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid
CID 89649094

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid (CID 56597421) is 2-[4-chloro-2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1C1c2cccc(F)c2CCN1C(=O)OCc1ccccc1.
What is the InChIKey of 2-[4-chloro-2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid?
The InChIKey is ANSNOAYGVKGLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFNO5/c26-17-9-10-22(32-15-23(29)30)20(13-17)24-19-7-4-8-21(27)18(19)11-12-28(24)25(31)33-14-16-5-2-1-3-6-16/h1-10,13,24H,11-12,14-15H2,(H,29,30).
What are the key properties of 2-[4-chloro-2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid?
2-[4-chloro-2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid has a molecular weight of 469.90 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid is sourced from PubChem (CID 56597421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).