3-(2-chloro-6-fluorophenyl)-2-hexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C22H23ClFNO3 — CID 2826368

IUPAC3-(2-chloro-6-fluorophenyl)-2-hexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCCCCCN1C(=O)c2ccccc2C(C(=O)O)C1c1c(F)cccc1Cl
InChIInChI=1S/C22H23ClFNO3/c1-2-3-4-7-13-25-20(19-16(23)11-8-12-17(19)24)18(22(27)28)14-9-5-6-10-15(14)21(25)26/h5-6,8-12,18,20H,2-4,7,13H2,1H3,(H,27,28)
InChIKeyKGEIIHWRPDKIFB-UHFFFAOYSA-N
MW403.88 g/mol
LogP5.42
Rot. Bonds7

About 3-(2-chloro-6-fluorophenyl)-2-hexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

3-(2-chloro-6-fluorophenyl)-2-hexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 2826368) has the molecular formula C22H23ClFNO3 and a molecular weight of 403.88 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-2-hexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-2-hexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID2826368
Molecular FormulaC22H23ClFNO3
Molecular Weight403.88 g/mol
Exact Mass403.14
IUPAC Name3-(2-chloro-6-fluorophenyl)-2-hexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCCCCCCN1C(=O)c2ccccc2C(C(=O)O)C1c1c(F)cccc1Cl
InChIInChI=1S/C22H23ClFNO3/c1-2-3-4-7-13-25-20(19-16(23)11-8-12-17(19)24)18(22(27)28)14-9-5-6-10-15(14)21(25)26/h5-6,8-12,18,20H,2-4,7,13H2,1H3,(H,27,28)
InChIKeyKGEIIHWRPDKIFB-UHFFFAOYSA-N
XLogP5.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.88
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-2-hexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-2-hexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 2826368) is 3-(2-chloro-6-fluorophenyl)-2-hexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-2-hexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-2-hexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is CCCCCCN1C(=O)c2ccccc2C(C(=O)O)C1c1c(F)cccc1Cl.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-2-hexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is KGEIIHWRPDKIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFNO3/c1-2-3-4-7-13-25-20(19-16(23)11-8-12-17(19)24)18(22(27)28)14-9-5-6-10-15(14)21(25)26/h5-6,8-12,18,20H,2-4,7,13H2,1H3,(H,27,28).
What are the key properties of 3-(2-chloro-6-fluorophenyl)-2-hexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
3-(2-chloro-6-fluorophenyl)-2-hexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 403.88 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-2-hexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 2826368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).