2-[2-(7-bromo-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)-4-fluorophenoxy]acetic acid

C25H21BrFNO6 — CID 118387641

IUPAC2-[2-(7-bromo-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)-4-fluorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(F)cc1C1c2cc(Br)ccc2CCN1OC(=O)OCc1ccccc1
InChIInChI=1S/C25H21BrFNO6/c26-18-7-6-17-10-11-28(34-25(31)33-14-16-4-2-1-3-5-16)24(20(17)12-18)21-13-19(27)8-9-22(21)32-15-23(29)30/h1-9,12-13,24H,10-11,14-15H2,(H,29,30)
InChIKeyFHHHHNCYQAQLPY-UHFFFAOYSA-N
MW530.35 g/mol
LogP5.27
Rot. Bonds7

About 2-[2-(7-bromo-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)-4-fluorophenoxy]acetic acid

2-[2-(7-bromo-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)-4-fluorophenoxy]acetic acid (PubChem CID 118387641) has the molecular formula C25H21BrFNO6 and a molecular weight of 530.35 g/mol. Its IUPAC name is 2-[2-(7-bromo-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)-4-fluorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(7-bromo-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)-4-fluorophenoxy]acetic acid
PubChem CID118387641
Molecular FormulaC25H21BrFNO6
Molecular Weight530.35 g/mol
Exact Mass529.05
IUPAC Name2-[2-(7-bromo-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)-4-fluorophenoxy]acetic acid
SMILESO=C(O)COc1ccc(F)cc1C1c2cc(Br)ccc2CCN1OC(=O)OCc1ccccc1
InChIInChI=1S/C25H21BrFNO6/c26-18-7-6-17-10-11-28(34-25(31)33-14-16-4-2-1-3-5-16)24(20(17)12-18)21-13-19(27)8-9-22(21)32-15-23(29)30/h1-9,12-13,24H,10-11,14-15H2,(H,29,30)
InChIKeyFHHHHNCYQAQLPY-UHFFFAOYSA-N
XLogP5.27
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.35
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-(7-bromo-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)-4-fluorophenoxy]acetic acid with MolForge

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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-fluoro-2-(2-phenoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 118387502
2-[3-fluoro-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 118387449
2-[4-chloro-2-[2-[(2-fluorophenyl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387435
2-[4-chloro-2-[2-[(2,3-difluorophenyl)methoxycarbonyloxy]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 118387628
2-[4-cyano-2-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 118387524
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-fluoro-2-(2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid
CID 126597280
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-[(4-fluorophenyl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654139
2-[2-[2-[benzyl(chloro)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]-4-fluorophenoxy]acetic acid
CID 87091715

Frequently Asked Questions

What is the IUPAC name of 2-[2-(7-bromo-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)-4-fluorophenoxy]acetic acid?
The IUPAC name of 2-[2-(7-bromo-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)-4-fluorophenoxy]acetic acid (CID 118387641) is 2-[2-(7-bromo-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)-4-fluorophenoxy]acetic acid.
What is the SMILES notation for 2-[2-(7-bromo-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)-4-fluorophenoxy]acetic acid?
The canonical SMILES for 2-[2-(7-bromo-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)-4-fluorophenoxy]acetic acid is O=C(O)COc1ccc(F)cc1C1c2cc(Br)ccc2CCN1OC(=O)OCc1ccccc1.
What is the InChIKey of 2-[2-(7-bromo-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)-4-fluorophenoxy]acetic acid?
The InChIKey is FHHHHNCYQAQLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrFNO6/c26-18-7-6-17-10-11-28(34-25(31)33-14-16-4-2-1-3-5-16)24(20(17)12-18)21-13-19(27)8-9-22(21)32-15-23(29)30/h1-9,12-13,24H,10-11,14-15H2,(H,29,30).
What are the key properties of 2-[2-(7-bromo-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)-4-fluorophenoxy]acetic acid?
2-[2-(7-bromo-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)-4-fluorophenoxy]acetic acid has a molecular weight of 530.35 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(7-bromo-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-1-yl)-4-fluorophenoxy]acetic acid is sourced from PubChem (CID 118387641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).