6-(6-chloro-4-phenylquinolin-2-yl)oxy-2,2-dimethylhexanoic acid

C23H24ClNO3 — CID 10046386

IUPAC6-(6-chloro-4-phenylquinolin-2-yl)oxy-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCOc1cc(-c2ccccc2)c2cc(Cl)ccc2n1)C(=O)O
InChIInChI=1S/C23H24ClNO3/c1-23(2,22(26)27)12-6-7-13-28-21-15-18(16-8-4-3-5-9-16)19-14-17(24)10-11-20(19)25-21/h3-5,8-11,14-15H,6-7,12-13H2,1-2H3,(H,26,27)
InChIKeyNCPOSJDISHBOHE-UHFFFAOYSA-N
MW397.90 g/mol
LogP6.22
Rot. Bonds8

About 6-(6-chloro-4-phenylquinolin-2-yl)oxy-2,2-dimethylhexanoic acid

6-(6-chloro-4-phenylquinolin-2-yl)oxy-2,2-dimethylhexanoic acid (PubChem CID 10046386) has the molecular formula C23H24ClNO3 and a molecular weight of 397.90 g/mol. Its IUPAC name is 6-(6-chloro-4-phenylquinolin-2-yl)oxy-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-(6-chloro-4-phenylquinolin-2-yl)oxy-2,2-dimethylhexanoic acid
PubChem CID10046386
Molecular FormulaC23H24ClNO3
Molecular Weight397.90 g/mol
Exact Mass397.14
IUPAC Name6-(6-chloro-4-phenylquinolin-2-yl)oxy-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCOc1cc(-c2ccccc2)c2cc(Cl)ccc2n1)C(=O)O
InChIInChI=1S/C23H24ClNO3/c1-23(2,22(26)27)12-6-7-13-28-21-15-18(16-8-4-3-5-9-16)19-14-17(24)10-11-20(19)25-21/h3-5,8-11,14-15H,6-7,12-13H2,1-2H3,(H,26,27)
InChIKeyNCPOSJDISHBOHE-UHFFFAOYSA-N
XLogP6.22
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.90
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(6-chloro-4-phenylquinolin-2-yl)oxy-2,2-dimethylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(6-chloro-4-phenylquinolin-2-yl)oxy-2,2-dimethylhexanoic acid?
The IUPAC name of 6-(6-chloro-4-phenylquinolin-2-yl)oxy-2,2-dimethylhexanoic acid (CID 10046386) is 6-(6-chloro-4-phenylquinolin-2-yl)oxy-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-(6-chloro-4-phenylquinolin-2-yl)oxy-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-(6-chloro-4-phenylquinolin-2-yl)oxy-2,2-dimethylhexanoic acid is CC(C)(CCCCOc1cc(-c2ccccc2)c2cc(Cl)ccc2n1)C(=O)O.
What is the InChIKey of 6-(6-chloro-4-phenylquinolin-2-yl)oxy-2,2-dimethylhexanoic acid?
The InChIKey is NCPOSJDISHBOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO3/c1-23(2,22(26)27)12-6-7-13-28-21-15-18(16-8-4-3-5-9-16)19-14-17(24)10-11-20(19)25-21/h3-5,8-11,14-15H,6-7,12-13H2,1-2H3,(H,26,27).
What are the key properties of 6-(6-chloro-4-phenylquinolin-2-yl)oxy-2,2-dimethylhexanoic acid?
6-(6-chloro-4-phenylquinolin-2-yl)oxy-2,2-dimethylhexanoic acid has a molecular weight of 397.90 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-chloro-4-phenylquinolin-2-yl)oxy-2,2-dimethylhexanoic acid is sourced from PubChem (CID 10046386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).