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

C25H21ClFNO5 — CID 71611700

IUPAC2-[3-chloro-5-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid
SMILESO=C(O)COc1cc(Cl)cc(-c2ccc(F)c3c2CN(C(=O)OCc2ccccc2)CC3)c1
InChIInChI=1S/C25H21ClFNO5/c26-18-10-17(11-19(12-18)32-15-24(29)30)20-6-7-23(27)21-8-9-28(13-22(20)21)25(31)33-14-16-4-2-1-3-5-16/h1-7,10-12H,8-9,13-15H2,(H,29,30)
InChIKeyGYUIWFWQSRLYOQ-UHFFFAOYSA-N
MW469.90 g/mol
LogP5.30
Rot. Bonds6

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

2-[3-chloro-5-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid (PubChem CID 71611700) has the molecular formula C25H21ClFNO5 and a molecular weight of 469.90 g/mol. Its IUPAC name is 2-[3-chloro-5-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-5-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid
PubChem CID71611700
Molecular FormulaC25H21ClFNO5
Molecular Weight469.90 g/mol
Exact Mass469.11
IUPAC Name2-[3-chloro-5-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid
SMILESO=C(O)COc1cc(Cl)cc(-c2ccc(F)c3c2CN(C(=O)OCc2ccccc2)CC3)c1
InChIInChI=1S/C25H21ClFNO5/c26-18-10-17(11-19(12-18)32-15-24(29)30)20-6-7-23(27)21-8-9-28(13-22(20)21)25(31)33-14-16-4-2-1-3-5-16/h1-7,10-12H,8-9,13-15H2,(H,29,30)
InChIKeyGYUIWFWQSRLYOQ-UHFFFAOYSA-N
XLogP5.30
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.90
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid?
The IUPAC name of 2-[3-chloro-5-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid (CID 71611700) is 2-[3-chloro-5-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[3-chloro-5-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[3-chloro-5-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid is O=C(O)COc1cc(Cl)cc(-c2ccc(F)c3c2CN(C(=O)OCc2ccccc2)CC3)c1.
What is the InChIKey of 2-[3-chloro-5-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid?
The InChIKey is GYUIWFWQSRLYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFNO5/c26-18-10-17(11-19(12-18)32-15-24(29)30)20-6-7-23(27)21-8-9-28(13-22(20)21)25(31)33-14-16-4-2-1-3-5-16/h1-7,10-12H,8-9,13-15H2,(H,29,30).
What are the key properties of 2-[3-chloro-5-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid?
2-[3-chloro-5-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid has a molecular weight of 469.90 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenoxy]acetic acid is sourced from PubChem (CID 71611700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).