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

C25H22FNO6 — CID 118387449

IUPAC2-[3-fluoro-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
SMILESO=C(O)COc1cccc(F)c1C1c2ccccc2CCN1OC(=O)OCc1ccccc1
InChIInChI=1S/C25H22FNO6/c26-20-11-6-12-21(31-16-22(28)29)23(20)24-19-10-5-4-9-18(19)13-14-27(24)33-25(30)32-15-17-7-2-1-3-8-17/h1-12,24H,13-16H2,(H,28,29)
InChIKeyCZLHFFHREFBOEI-UHFFFAOYSA-N
MW451.45 g/mol
LogP4.51
Rot. Bonds7

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

2-[3-fluoro-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid (PubChem CID 118387449) has the molecular formula C25H22FNO6 and a molecular weight of 451.45 g/mol. Its IUPAC name is 2-[3-fluoro-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-fluoro-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
PubChem CID118387449
Molecular FormulaC25H22FNO6
Molecular Weight451.45 g/mol
Exact Mass451.14
IUPAC Name2-[3-fluoro-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
SMILESO=C(O)COc1cccc(F)c1C1c2ccccc2CCN1OC(=O)OCc1ccccc1
InChIInChI=1S/C25H22FNO6/c26-20-11-6-12-21(31-16-22(28)29)23(20)24-19-10-5-4-9-18(19)13-14-27(24)33-25(30)32-15-17-7-2-1-3-8-17/h1-12,24H,13-16H2,(H,28,29)
InChIKeyCZLHFFHREFBOEI-UHFFFAOYSA-N
XLogP4.51
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 ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4,5-difluoro-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 118387466
2-[4-methyl-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 118387594
2-[4-chloro-2-[2-[(2,3-difluorophenyl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387628
2-[4-chloro-2-[2-[(2-fluorophenyl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387435
2-[2-(7-bromo-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)-4-fluorophenoxy]acetic acid
CID 118387641
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-[4-chloro-2-[(1S)-2-[(4-methyl-1,2-oxazol-3-yl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387669
2-[4-chloro-2-[(1S)-2-(1,3-thiazol-2-ylmethoxycarbonyloxy)-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387510
2-[4-chloro-2-[2-[(2-chlorophenyl)methoxycarbonyloxy]-5-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387643
2-[4-chloro-2-[(1S)-6-fluoro-2-[2-(3-fluorophenyl)ethoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387358
2-[4-chloro-2-[2-[(4-fluorophenyl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654139

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid?
The IUPAC name of 2-[3-fluoro-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid (CID 118387449) is 2-[3-fluoro-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[3-fluoro-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[3-fluoro-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid is O=C(O)COc1cccc(F)c1C1c2ccccc2CCN1OC(=O)OCc1ccccc1.
What is the InChIKey of 2-[3-fluoro-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid?
The InChIKey is CZLHFFHREFBOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO6/c26-20-11-6-12-21(31-16-22(28)29)23(20)24-19-10-5-4-9-18(19)13-14-27(24)33-25(30)32-15-17-7-2-1-3-8-17/h1-12,24H,13-16H2,(H,28,29).
What are the key properties of 2-[3-fluoro-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid?
2-[3-fluoro-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid has a molecular weight of 451.45 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid is sourced from PubChem (CID 118387449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).