2-[4-chloro-2-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid

C25H21ClFNO6 — CID 126597256

IUPAC2-[4-chloro-2-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1-c1ccc(F)c2c1CN(OC(=O)OCc1ccccc1)CC2
InChIInChI=1S/C25H21ClFNO6/c26-17-6-9-23(32-15-24(29)30)20(12-17)18-7-8-22(27)19-10-11-28(13-21(18)19)34-25(31)33-14-16-4-2-1-3-5-16/h1-9,12H,10-11,13-15H2,(H,29,30)
InChIKeyCIOFDWROAUZVQF-UHFFFAOYSA-N
MW485.90 g/mol
LogP5.24
Rot. Bonds7

About 2-[4-chloro-2-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid

2-[4-chloro-2-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid (PubChem CID 126597256) has the molecular formula C25H21ClFNO6 and a molecular weight of 485.90 g/mol. Its IUPAC name is 2-[4-chloro-2-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid
PubChem CID126597256
Molecular FormulaC25H21ClFNO6
Molecular Weight485.90 g/mol
Exact Mass485.10
IUPAC Name2-[4-chloro-2-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1-c1ccc(F)c2c1CN(OC(=O)OCc1ccccc1)CC2
InChIInChI=1S/C25H21ClFNO6/c26-17-6-9-23(32-15-24(29)30)20(12-17)18-7-8-22(27)19-10-11-28(13-21(18)19)34-25(31)33-14-16-4-2-1-3-5-16/h1-9,12H,10-11,13-15H2,(H,29,30)
InChIKeyCIOFDWROAUZVQF-UHFFFAOYSA-N
XLogP5.24
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.90
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid (CID 126597256) is 2-[4-chloro-2-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1-c1ccc(F)c2c1CN(OC(=O)OCc1ccccc1)CC2.
What is the InChIKey of 2-[4-chloro-2-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid?
The InChIKey is CIOFDWROAUZVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFNO6/c26-17-6-9-23(32-15-24(29)30)20(12-17)18-7-8-22(27)19-10-11-28(13-21(18)19)34-25(31)33-14-16-4-2-1-3-5-16/h1-9,12H,10-11,13-15H2,(H,29,30).
What are the key properties of 2-[4-chloro-2-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid?
2-[4-chloro-2-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid has a molecular weight of 485.90 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(5-fluoro-2-phenylmethoxycarbonyloxy-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid is sourced from PubChem (CID 126597256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).