2-fluoro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)benzoic acid

C16H12FNO3 — CID 107796635

IUPAC2-fluoro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCc3ccccc3C2=O)cc1F
InChIInChI=1S/C16H12FNO3/c17-14-9-11(5-6-13(14)16(20)21)18-8-7-10-3-1-2-4-12(10)15(18)19/h1-6,9H,7-8H2,(H,20,21)
InChIKeyPICIIFZZPARGKC-UHFFFAOYSA-N
MW285.27 g/mol
LogP2.73
Rot. Bonds2

About 2-fluoro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)benzoic acid

2-fluoro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)benzoic acid (PubChem CID 107796635) has the molecular formula C16H12FNO3 and a molecular weight of 285.27 g/mol. Its IUPAC name is 2-fluoro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)benzoic acid
PubChem CID107796635
Molecular FormulaC16H12FNO3
Molecular Weight285.27 g/mol
Exact Mass285.08
IUPAC Name2-fluoro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCc3ccccc3C2=O)cc1F
InChIInChI=1S/C16H12FNO3/c17-14-9-11(5-6-13(14)16(20)21)18-8-7-10-3-1-2-4-12(10)15(18)19/h1-6,9H,7-8H2,(H,20,21)
InChIKeyPICIIFZZPARGKC-UHFFFAOYSA-N
XLogP2.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)benzoic acid?
The IUPAC name of 2-fluoro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)benzoic acid (CID 107796635) is 2-fluoro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)benzoic acid.
What is the SMILES notation for 2-fluoro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)benzoic acid?
The canonical SMILES for 2-fluoro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)benzoic acid is O=C(O)c1ccc(N2CCc3ccccc3C2=O)cc1F.
What is the InChIKey of 2-fluoro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)benzoic acid?
The InChIKey is PICIIFZZPARGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO3/c17-14-9-11(5-6-13(14)16(20)21)18-8-7-10-3-1-2-4-12(10)15(18)19/h1-6,9H,7-8H2,(H,20,21).
What are the key properties of 2-fluoro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)benzoic acid?
2-fluoro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)benzoic acid has a molecular weight of 285.27 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(1-oxo-3,4-dihydroisoquinolin-2-yl)benzoic acid is sourced from PubChem (CID 107796635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).