2-benzyl-6-chloro-4-(3-chloro-4-fluorophenyl)-1-oxoisoquinoline-3-carboxylic acid

C23H14Cl2FNO3 — CID 23060617

IUPAC2-benzyl-6-chloro-4-(3-chloro-4-fluorophenyl)-1-oxoisoquinoline-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccc(F)c(Cl)c2)c2cc(Cl)ccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C23H14Cl2FNO3/c24-15-7-8-16-17(11-15)20(14-6-9-19(26)18(25)10-14)21(23(29)30)27(22(16)28)12-13-4-2-1-3-5-13/h1-11H,12H2,(H,29,30)
InChIKeyZGWOWSQAEGOATP-UHFFFAOYSA-N
MW442.27 g/mol
LogP5.86
Rot. Bonds4

About 2-benzyl-6-chloro-4-(3-chloro-4-fluorophenyl)-1-oxoisoquinoline-3-carboxylic acid

2-benzyl-6-chloro-4-(3-chloro-4-fluorophenyl)-1-oxoisoquinoline-3-carboxylic acid (PubChem CID 23060617) has the molecular formula C23H14Cl2FNO3 and a molecular weight of 442.27 g/mol. Its IUPAC name is 2-benzyl-6-chloro-4-(3-chloro-4-fluorophenyl)-1-oxoisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-6-chloro-4-(3-chloro-4-fluorophenyl)-1-oxoisoquinoline-3-carboxylic acid
PubChem CID23060617
Molecular FormulaC23H14Cl2FNO3
Molecular Weight442.27 g/mol
Exact Mass441.03
IUPAC Name2-benzyl-6-chloro-4-(3-chloro-4-fluorophenyl)-1-oxoisoquinoline-3-carboxylic acid
SMILESO=C(O)c1c(-c2ccc(F)c(Cl)c2)c2cc(Cl)ccc2c(=O)n1Cc1ccccc1
InChIInChI=1S/C23H14Cl2FNO3/c24-15-7-8-16-17(11-15)20(14-6-9-19(26)18(25)10-14)21(23(29)30)27(22(16)28)12-13-4-2-1-3-5-13/h1-11H,12H2,(H,29,30)
InChIKeyZGWOWSQAEGOATP-UHFFFAOYSA-N
XLogP5.86
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.27
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzyl-6-chloro-4-[3-(hydroxymethyl)phenyl]-1-oxoisoquinoline-3-carboxylic acid
CID 23060895
2-[(4-carboxyphenyl)methyl]-6-chloro-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060646
methyl 2-benzyl-6-chloro-4-(4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate
CID 69156801
methyl 2-benzyl-6-chloro-4-(4-methylsulfonylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 69157131
2-benzyl-6-butyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060628
6-fluoro-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060878
5-benzyl-2-chloro-9-fluorophenanthridin-6-one
CID 134974780
2-[(4-carboxyphenyl)methyl]-6-methyl-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060606
1-benzyl-3-(4-fluoro-3-methoxyphenyl)indole-2-carboxylic acid
CID 130234249
2-[(4-acetamidophenyl)methyl]-6-bromo-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060973
6-bromo-2-[(4-methylsulfinylphenyl)methyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060870
6-chloro-4-hydroxy-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylic acid
CID 54681551

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-chloro-4-(3-chloro-4-fluorophenyl)-1-oxoisoquinoline-3-carboxylic acid?
The IUPAC name of 2-benzyl-6-chloro-4-(3-chloro-4-fluorophenyl)-1-oxoisoquinoline-3-carboxylic acid (CID 23060617) is 2-benzyl-6-chloro-4-(3-chloro-4-fluorophenyl)-1-oxoisoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-benzyl-6-chloro-4-(3-chloro-4-fluorophenyl)-1-oxoisoquinoline-3-carboxylic acid?
The canonical SMILES for 2-benzyl-6-chloro-4-(3-chloro-4-fluorophenyl)-1-oxoisoquinoline-3-carboxylic acid is O=C(O)c1c(-c2ccc(F)c(Cl)c2)c2cc(Cl)ccc2c(=O)n1Cc1ccccc1.
What is the InChIKey of 2-benzyl-6-chloro-4-(3-chloro-4-fluorophenyl)-1-oxoisoquinoline-3-carboxylic acid?
The InChIKey is ZGWOWSQAEGOATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2FNO3/c24-15-7-8-16-17(11-15)20(14-6-9-19(26)18(25)10-14)21(23(29)30)27(22(16)28)12-13-4-2-1-3-5-13/h1-11H,12H2,(H,29,30).
What are the key properties of 2-benzyl-6-chloro-4-(3-chloro-4-fluorophenyl)-1-oxoisoquinoline-3-carboxylic acid?
2-benzyl-6-chloro-4-(3-chloro-4-fluorophenyl)-1-oxoisoquinoline-3-carboxylic acid has a molecular weight of 442.27 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-chloro-4-(3-chloro-4-fluorophenyl)-1-oxoisoquinoline-3-carboxylic acid is sourced from PubChem (CID 23060617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).