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

C25H21F2NO4 — CID 71611691

IUPAC2-[4-fluoro-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(F)c(-c2ccc(F)c3c2CN(C(=O)OCc2ccccc2)CC3)c1
InChIInChI=1S/C25H21F2NO4/c26-22-9-7-18(20-12-17(13-24(29)30)6-8-23(20)27)21-14-28(11-10-19(21)22)25(31)32-15-16-4-2-1-3-5-16/h1-9,12H,10-11,13-15H2,(H,29,30)
InChIKeyCABXZICQJVTVGO-UHFFFAOYSA-N
MW437.44 g/mol
LogP4.95
Rot. Bonds5

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

2-[4-fluoro-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid (PubChem CID 71611691) has the molecular formula C25H21F2NO4 and a molecular weight of 437.44 g/mol. Its IUPAC name is 2-[4-fluoro-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-fluoro-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
PubChem CID71611691
Molecular FormulaC25H21F2NO4
Molecular Weight437.44 g/mol
Exact Mass437.14
IUPAC Name2-[4-fluoro-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(F)c(-c2ccc(F)c3c2CN(C(=O)OCc2ccccc2)CC3)c1
InChIInChI=1S/C25H21F2NO4/c26-22-9-7-18(20-12-17(13-24(29)30)6-8-23(20)27)21-14-28(11-10-19(21)22)25(31)32-15-16-4-2-1-3-5-16/h1-9,12H,10-11,13-15H2,(H,29,30)
InChIKeyCABXZICQJVTVGO-UHFFFAOYSA-N
XLogP4.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-fluoro-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid (CID 71611691) is 2-[4-fluoro-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-fluoro-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-fluoro-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid is O=C(O)Cc1ccc(F)c(-c2ccc(F)c3c2CN(C(=O)OCc2ccccc2)CC3)c1.
What is the InChIKey of 2-[4-fluoro-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid?
The InChIKey is CABXZICQJVTVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2NO4/c26-22-9-7-18(20-12-17(13-24(29)30)6-8-23(20)27)21-14-28(11-10-19(21)22)25(31)32-15-16-4-2-1-3-5-16/h1-9,12H,10-11,13-15H2,(H,29,30).
What are the key properties of 2-[4-fluoro-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid?
2-[4-fluoro-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid has a molecular weight of 437.44 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid is sourced from PubChem (CID 71611691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).