6-[4-(2-fluorophenyl)quinolin-2-yl]oxy-2,2-dimethylhexanoic acid

C23H24FNO3 — CID 11740566

IUPAC6-[4-(2-fluorophenyl)quinolin-2-yl]oxy-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCOc1cc(-c2ccccc2F)c2ccccc2n1)C(=O)O
InChIInChI=1S/C23H24FNO3/c1-23(2,22(26)27)13-7-8-14-28-21-15-18(16-9-3-5-11-19(16)24)17-10-4-6-12-20(17)25-21/h3-6,9-12,15H,7-8,13-14H2,1-2H3,(H,26,27)
InChIKeyPBEVCBFJYRRJJH-UHFFFAOYSA-N
MW381.45 g/mol
LogP5.70
Rot. Bonds8

About 6-[4-(2-fluorophenyl)quinolin-2-yl]oxy-2,2-dimethylhexanoic acid

6-[4-(2-fluorophenyl)quinolin-2-yl]oxy-2,2-dimethylhexanoic acid (PubChem CID 11740566) has the molecular formula C23H24FNO3 and a molecular weight of 381.45 g/mol. Its IUPAC name is 6-[4-(2-fluorophenyl)quinolin-2-yl]oxy-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[4-(2-fluorophenyl)quinolin-2-yl]oxy-2,2-dimethylhexanoic acid
PubChem CID11740566
Molecular FormulaC23H24FNO3
Molecular Weight381.45 g/mol
Exact Mass381.17
IUPAC Name6-[4-(2-fluorophenyl)quinolin-2-yl]oxy-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCOc1cc(-c2ccccc2F)c2ccccc2n1)C(=O)O
InChIInChI=1S/C23H24FNO3/c1-23(2,22(26)27)13-7-8-14-28-21-15-18(16-9-3-5-11-19(16)24)17-10-4-6-12-20(17)25-21/h3-6,9-12,15H,7-8,13-14H2,1-2H3,(H,26,27)
InChIKeyPBEVCBFJYRRJJH-UHFFFAOYSA-N
XLogP5.70
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.45
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Veliflapon
CID 123723
2-(4-Ethoxyphenyl)quinoline-4-carboxylic acid
CID 673734
Cgp 57698
CID 9888588
Abt-080
CID 9850972
(2E)-3-(2-propoxyquinolin-3-yl)prop-2-enoic acid
CID 2451326
4-[3-(7-Fluoro-2-quinolinylmethoxy)phenylamino]-2,2-dibutyl-4-oxobutanoic acid
CID 22416855
4-[3-(6,7-Difluoro-2-quinolinylmethoxy)phenylamino]-2,2-diethyl-4-oxobutanoic acid
CID 22416923
2-(4-Methoxyphenyl)quinoline-4-carboxylic acid
CID 676325
Picoxystrobin metabolite 2
CID 139597010
Sodium 8-hydroxy-8-(2-pentoxyquinolin-3-yl)oct-5-ynoate
CID 23703312
8-Hydroxy-8-(2-pentyloxy-quinolin-3-yl)-oct-5-ynoic acid methyl ester
CID 44404263
2,2-Diethyl-4-[3-[(5-fluoroquinolin-2-yl)methoxy]anilino]-4-oxobutanoic acid
CID 44385933

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-fluorophenyl)quinolin-2-yl]oxy-2,2-dimethylhexanoic acid?
The IUPAC name of 6-[4-(2-fluorophenyl)quinolin-2-yl]oxy-2,2-dimethylhexanoic acid (CID 11740566) is 6-[4-(2-fluorophenyl)quinolin-2-yl]oxy-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-[4-(2-fluorophenyl)quinolin-2-yl]oxy-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-[4-(2-fluorophenyl)quinolin-2-yl]oxy-2,2-dimethylhexanoic acid is CC(C)(CCCCOc1cc(-c2ccccc2F)c2ccccc2n1)C(=O)O.
What is the InChIKey of 6-[4-(2-fluorophenyl)quinolin-2-yl]oxy-2,2-dimethylhexanoic acid?
The InChIKey is PBEVCBFJYRRJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO3/c1-23(2,22(26)27)13-7-8-14-28-21-15-18(16-9-3-5-11-19(16)24)17-10-4-6-12-20(17)25-21/h3-6,9-12,15H,7-8,13-14H2,1-2H3,(H,26,27).
What are the key properties of 6-[4-(2-fluorophenyl)quinolin-2-yl]oxy-2,2-dimethylhexanoic acid?
6-[4-(2-fluorophenyl)quinolin-2-yl]oxy-2,2-dimethylhexanoic acid has a molecular weight of 381.45 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-fluorophenyl)quinolin-2-yl]oxy-2,2-dimethylhexanoic acid is sourced from PubChem (CID 11740566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).