2-[4-fluoro-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid

C25H22FNO6 — CID 126597280

IUPAC2-[4-fluoro-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(F)cc1-c1cccc2c1CN(OC(=O)OCc1ccccc1)CC2
InChIInChI=1S/C25H22FNO6/c26-19-9-10-23(31-16-24(28)29)21(13-19)20-8-4-7-18-11-12-27(14-22(18)20)33-25(30)32-15-17-5-2-1-3-6-17/h1-10,13H,11-12,14-16H2,(H,28,29)
InChIKeyHYAXCTMIIDVJOA-UHFFFAOYSA-N
MW451.45 g/mol
LogP4.58
Rot. Bonds7

About 2-[4-fluoro-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid

2-[4-fluoro-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid (PubChem CID 126597280) has the molecular formula C25H22FNO6 and a molecular weight of 451.45 g/mol. Its IUPAC name is 2-[4-fluoro-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-fluoro-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid
PubChem CID126597280
Molecular FormulaC25H22FNO6
Molecular Weight451.45 g/mol
Exact Mass451.14
IUPAC Name2-[4-fluoro-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(F)cc1-c1cccc2c1CN(OC(=O)OCc1ccccc1)CC2
InChIInChI=1S/C25H22FNO6/c26-19-9-10-23(31-16-24(28)29)21(13-19)20-8-4-7-18-11-12-27(14-22(18)20)33-25(30)32-15-17-5-2-1-3-6-17/h1-10,13H,11-12,14-16H2,(H,28,29)
InChIKeyHYAXCTMIIDVJOA-UHFFFAOYSA-N
XLogP4.58
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[4-chloro-2-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid
CID 126597256
2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-propoxyphenyl]acetic acid
CID 126597355
2-[2-(7-bromo-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)-4-fluorophenoxy]acetic acid
CID 118387641
2-[3-fluoro-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 118387449
2-[4,5-difluoro-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 118387466
2-[4-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-3-propan-2-yloxyphenyl]acetic acid
CID 126597292
2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-methoxyphenoxy]butanoic acid
CID 126597307
2-[3-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)-4-(trifluoromethyl)phenyl]acetic acid
CID 126597323
2-[4-methyl-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 118387594
2-[4-cyano-2-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 118387524
2-[4-fluoro-2-(2-phenoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 118387502
2-[(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]acetic acid
CID 84686583

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid?
The IUPAC name of 2-[4-fluoro-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid (CID 126597280) is 2-[4-fluoro-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-fluoro-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-fluoro-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid is O=C(O)COc1ccc(F)cc1-c1cccc2c1CN(OC(=O)OCc1ccccc1)CC2.
What is the InChIKey of 2-[4-fluoro-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid?
The InChIKey is HYAXCTMIIDVJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO6/c26-19-9-10-23(31-16-24(28)29)21(13-19)20-8-4-7-18-11-12-27(14-22(18)20)33-25(30)32-15-17-5-2-1-3-6-17/h1-10,13H,11-12,14-16H2,(H,28,29).
What are the key properties of 2-[4-fluoro-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid?
2-[4-fluoro-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid has a molecular weight of 451.45 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid is sourced from PubChem (CID 126597280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).