2-(6-chloro-2-oxo-4-phenyl-1-propylquinolin-3-yl)pentanoic acid

C23H24ClNO3 — CID 45115572

IUPAC2-(6-chloro-2-oxo-4-phenyl-1-propylquinolin-3-yl)pentanoic acid
SMILESCCCC(C(=O)O)c1c(-c2ccccc2)c2cc(Cl)ccc2n(CCC)c1=O
InChIInChI=1S/C23H24ClNO3/c1-3-8-17(23(27)28)21-20(15-9-6-5-7-10-15)18-14-16(24)11-12-19(18)25(13-4-2)22(21)26/h5-7,9-12,14,17H,3-4,8,13H2,1-2H3,(H,27,28)
InChIKeyTXCVYBJXPPFXOD-UHFFFAOYSA-N
MW397.90 g/mol
LogP5.70
Rot. Bonds7

About 2-(6-chloro-2-oxo-4-phenyl-1-propylquinolin-3-yl)pentanoic acid

2-(6-chloro-2-oxo-4-phenyl-1-propylquinolin-3-yl)pentanoic acid (PubChem CID 45115572) has the molecular formula C23H24ClNO3 and a molecular weight of 397.90 g/mol. Its IUPAC name is 2-(6-chloro-2-oxo-4-phenyl-1-propylquinolin-3-yl)pentanoic acid.

Molecular Properties

Compound Name2-(6-chloro-2-oxo-4-phenyl-1-propylquinolin-3-yl)pentanoic acid
PubChem CID45115572
Molecular FormulaC23H24ClNO3
Molecular Weight397.90 g/mol
Exact Mass397.14
IUPAC Name2-(6-chloro-2-oxo-4-phenyl-1-propylquinolin-3-yl)pentanoic acid
SMILESCCCC(C(=O)O)c1c(-c2ccccc2)c2cc(Cl)ccc2n(CCC)c1=O
InChIInChI=1S/C23H24ClNO3/c1-3-8-17(23(27)28)21-20(15-9-6-5-7-10-15)18-14-16(24)11-12-19(18)25(13-4-2)22(21)26/h5-7,9-12,14,17H,3-4,8,13H2,1-2H3,(H,27,28)
InChIKeyTXCVYBJXPPFXOD-UHFFFAOYSA-N
XLogP5.70
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.90
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-oxo-4-phenyl-1-propylquinolin-3-yl)pentanoic acid?
The IUPAC name of 2-(6-chloro-2-oxo-4-phenyl-1-propylquinolin-3-yl)pentanoic acid (CID 45115572) is 2-(6-chloro-2-oxo-4-phenyl-1-propylquinolin-3-yl)pentanoic acid.
What is the SMILES notation for 2-(6-chloro-2-oxo-4-phenyl-1-propylquinolin-3-yl)pentanoic acid?
The canonical SMILES for 2-(6-chloro-2-oxo-4-phenyl-1-propylquinolin-3-yl)pentanoic acid is CCCC(C(=O)O)c1c(-c2ccccc2)c2cc(Cl)ccc2n(CCC)c1=O.
What is the InChIKey of 2-(6-chloro-2-oxo-4-phenyl-1-propylquinolin-3-yl)pentanoic acid?
The InChIKey is TXCVYBJXPPFXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO3/c1-3-8-17(23(27)28)21-20(15-9-6-5-7-10-15)18-14-16(24)11-12-19(18)25(13-4-2)22(21)26/h5-7,9-12,14,17H,3-4,8,13H2,1-2H3,(H,27,28).
What are the key properties of 2-(6-chloro-2-oxo-4-phenyl-1-propylquinolin-3-yl)pentanoic acid?
2-(6-chloro-2-oxo-4-phenyl-1-propylquinolin-3-yl)pentanoic acid has a molecular weight of 397.90 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-oxo-4-phenyl-1-propylquinolin-3-yl)pentanoic acid is sourced from PubChem (CID 45115572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).