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

C26H21FN2O6 — CID 118387524

IUPAC2-[4-cyano-2-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
SMILESN#Cc1ccc(OCC(=O)O)c(C2c3cccc(F)c3CCN2OC(=O)OCc2ccccc2)c1
InChIInChI=1S/C26H21FN2O6/c27-22-8-4-7-20-19(22)11-12-29(35-26(32)34-15-17-5-2-1-3-6-17)25(20)21-13-18(14-28)9-10-23(21)33-16-24(30)31/h1-10,13,25H,11-12,15-16H2,(H,30,31)
InChIKeyCMWMYUXTBQYFQS-UHFFFAOYSA-N
MW476.46 g/mol
LogP4.38
Rot. Bonds7

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

2-[4-cyano-2-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid (PubChem CID 118387524) has the molecular formula C26H21FN2O6 and a molecular weight of 476.46 g/mol. Its IUPAC name is 2-[4-cyano-2-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-cyano-2-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
PubChem CID118387524
Molecular FormulaC26H21FN2O6
Molecular Weight476.46 g/mol
Exact Mass476.14
IUPAC Name2-[4-cyano-2-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
SMILESN#Cc1ccc(OCC(=O)O)c(C2c3cccc(F)c3CCN2OC(=O)OCc2ccccc2)c1
InChIInChI=1S/C26H21FN2O6/c27-22-8-4-7-20-19(22)11-12-29(35-26(32)34-15-17-5-2-1-3-6-17)25(20)21-13-18(14-28)9-10-23(21)33-16-24(30)31/h1-10,13,25H,11-12,15-16H2,(H,30,31)
InChIKeyCMWMYUXTBQYFQS-UHFFFAOYSA-N
XLogP4.38
TPSA109.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[4-chloro-2-[2-[(2-chlorophenyl)methoxycarbonyloxy]-5-fluoro-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387643
2-[4,5-difluoro-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 118387466
2-[4-chloro-2-[2-[(2-fluorophenyl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387435
2-[4-methyl-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 118387594
2-[3-fluoro-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 118387449
benzyl 1-(5-cyano-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118387329
2-[4-chloro-2-[2-[(2,3-difluorophenyl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387628
2-[2-(7-bromo-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)-4-fluorophenoxy]acetic acid
CID 118387641
2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(2-methylpyrazol-3-yl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387705
2-[4-fluoro-2-(2-phenoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 118387502
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-[(1S)-6-fluoro-2-[2-(3-fluorophenyl)ethoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387358

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-2-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid?
The IUPAC name of 2-[4-cyano-2-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid (CID 118387524) is 2-[4-cyano-2-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-cyano-2-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-cyano-2-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid is N#Cc1ccc(OCC(=O)O)c(C2c3cccc(F)c3CCN2OC(=O)OCc2ccccc2)c1.
What is the InChIKey of 2-[4-cyano-2-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid?
The InChIKey is CMWMYUXTBQYFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O6/c27-22-8-4-7-20-19(22)11-12-29(35-26(32)34-15-17-5-2-1-3-6-17)25(20)21-13-18(14-28)9-10-23(21)33-16-24(30)31/h1-10,13,25H,11-12,15-16H2,(H,30,31).
What are the key properties of 2-[4-cyano-2-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid?
2-[4-cyano-2-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid has a molecular weight of 476.46 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-2-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid is sourced from PubChem (CID 118387524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).