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

C17H11ClFNO3 — CID 4126158

IUPAC3-(2-chloro-4-fluorophenyl)-2-methyl-1-oxoisoquinoline-4-carboxylic acid
SMILESCn1c(-c2ccc(F)cc2Cl)c(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C17H11ClFNO3/c1-20-15(12-7-6-9(19)8-13(12)18)14(17(22)23)10-4-2-3-5-11(10)16(20)21/h2-8H,1H3,(H,22,23)
InChIKeyZBOBWEGTAXZWIC-UHFFFAOYSA-N
MW331.73 g/mol
LogP3.70
Rot. Bonds2

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

3-(2-chloro-4-fluorophenyl)-2-methyl-1-oxoisoquinoline-4-carboxylic acid (PubChem CID 4126158) has the molecular formula C17H11ClFNO3 and a molecular weight of 331.73 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenyl)-2-methyl-1-oxoisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-chloro-4-fluorophenyl)-2-methyl-1-oxoisoquinoline-4-carboxylic acid
PubChem CID4126158
Molecular FormulaC17H11ClFNO3
Molecular Weight331.73 g/mol
Exact Mass331.04
IUPAC Name3-(2-chloro-4-fluorophenyl)-2-methyl-1-oxoisoquinoline-4-carboxylic acid
SMILESCn1c(-c2ccc(F)cc2Cl)c(C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C17H11ClFNO3/c1-20-15(12-7-6-9(19)8-13(12)18)14(17(22)23)10-4-2-3-5-11(10)16(20)21/h2-8H,1H3,(H,22,23)
InChIKeyZBOBWEGTAXZWIC-UHFFFAOYSA-N
XLogP3.70
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.73
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluorophenyl)-2-methyl-1-oxoisoquinoline-4-carboxylic acid?
The IUPAC name of 3-(2-chloro-4-fluorophenyl)-2-methyl-1-oxoisoquinoline-4-carboxylic acid (CID 4126158) is 3-(2-chloro-4-fluorophenyl)-2-methyl-1-oxoisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-(2-chloro-4-fluorophenyl)-2-methyl-1-oxoisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-(2-chloro-4-fluorophenyl)-2-methyl-1-oxoisoquinoline-4-carboxylic acid is Cn1c(-c2ccc(F)cc2Cl)c(C(=O)O)c2ccccc2c1=O.
What is the InChIKey of 3-(2-chloro-4-fluorophenyl)-2-methyl-1-oxoisoquinoline-4-carboxylic acid?
The InChIKey is ZBOBWEGTAXZWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFNO3/c1-20-15(12-7-6-9(19)8-13(12)18)14(17(22)23)10-4-2-3-5-11(10)16(20)21/h2-8H,1H3,(H,22,23).
What are the key properties of 3-(2-chloro-4-fluorophenyl)-2-methyl-1-oxoisoquinoline-4-carboxylic acid?
3-(2-chloro-4-fluorophenyl)-2-methyl-1-oxoisoquinoline-4-carboxylic acid has a molecular weight of 331.73 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-fluorophenyl)-2-methyl-1-oxoisoquinoline-4-carboxylic acid is sourced from PubChem (CID 4126158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).