2,2-dimethyl-6-[4-[4-(trifluoromethyl)phenyl]quinolin-2-yl]oxyhexanoic acid

C24H24F3NO3 — CID 10455429

IUPAC2,2-dimethyl-6-[4-[4-(trifluoromethyl)phenyl]quinolin-2-yl]oxyhexanoic acid
SMILESCC(C)(CCCCOc1cc(-c2ccc(C(F)(F)F)cc2)c2ccccc2n1)C(=O)O
InChIInChI=1S/C24H24F3NO3/c1-23(2,22(29)30)13-5-6-14-31-21-15-19(18-7-3-4-8-20(18)28-21)16-9-11-17(12-10-16)24(25,26)27/h3-4,7-12,15H,5-6,13-14H2,1-2H3,(H,29,30)
InChIKeyXDLDZRQBEVLLNY-UHFFFAOYSA-N
MW431.45 g/mol
LogP6.58
Rot. Bonds8

About 2,2-dimethyl-6-[4-[4-(trifluoromethyl)phenyl]quinolin-2-yl]oxyhexanoic acid

2,2-dimethyl-6-[4-[4-(trifluoromethyl)phenyl]quinolin-2-yl]oxyhexanoic acid (PubChem CID 10455429) has the molecular formula C24H24F3NO3 and a molecular weight of 431.45 g/mol. Its IUPAC name is 2,2-dimethyl-6-[4-[4-(trifluoromethyl)phenyl]quinolin-2-yl]oxyhexanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-6-[4-[4-(trifluoromethyl)phenyl]quinolin-2-yl]oxyhexanoic acid
PubChem CID10455429
Molecular FormulaC24H24F3NO3
Molecular Weight431.45 g/mol
Exact Mass431.17
IUPAC Name2,2-dimethyl-6-[4-[4-(trifluoromethyl)phenyl]quinolin-2-yl]oxyhexanoic acid
SMILESCC(C)(CCCCOc1cc(-c2ccc(C(F)(F)F)cc2)c2ccccc2n1)C(=O)O
InChIInChI=1S/C24H24F3NO3/c1-23(2,22(29)30)13-5-6-14-31-21-15-19(18-7-3-4-8-20(18)28-21)16-9-11-17(12-10-16)24(25,26)27/h3-4,7-12,15H,5-6,13-14H2,1-2H3,(H,29,30)
InChIKeyXDLDZRQBEVLLNY-UHFFFAOYSA-N
XLogP6.58
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.45
LogP ≤ 56.58
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
(2E)-3-(2-propoxyquinolin-3-yl)prop-2-enoic acid
CID 2451326
S(alpha)-methyl-6-(2-quinolinylmethoxy)-2-naphthaleneacetic acid
CID 129863
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-(4-Propoxyphenyl)quinoline-4-carboxylic acid
CID 1913233
6-(4,6-Diphenyl-pyridin-2-yloxy)-2-methyl-hexanoic acid
CID 9976757
6-[4-(4-Amino-phenyl)-quinolin-2-yloxy]-2,2-dimethyl-hexanoic acid
CID 9999718
6-[4-(2-Fluoro-phenyl)-6-phenyl-pyridin-2-yloxy]-hexanoic acid
CID 9999755
4-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]butanoic acid
CID 10019718

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-[4-[4-(trifluoromethyl)phenyl]quinolin-2-yl]oxyhexanoic acid?
The IUPAC name of 2,2-dimethyl-6-[4-[4-(trifluoromethyl)phenyl]quinolin-2-yl]oxyhexanoic acid (CID 10455429) is 2,2-dimethyl-6-[4-[4-(trifluoromethyl)phenyl]quinolin-2-yl]oxyhexanoic acid.
What is the SMILES notation for 2,2-dimethyl-6-[4-[4-(trifluoromethyl)phenyl]quinolin-2-yl]oxyhexanoic acid?
The canonical SMILES for 2,2-dimethyl-6-[4-[4-(trifluoromethyl)phenyl]quinolin-2-yl]oxyhexanoic acid is CC(C)(CCCCOc1cc(-c2ccc(C(F)(F)F)cc2)c2ccccc2n1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-6-[4-[4-(trifluoromethyl)phenyl]quinolin-2-yl]oxyhexanoic acid?
The InChIKey is XDLDZRQBEVLLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO3/c1-23(2,22(29)30)13-5-6-14-31-21-15-19(18-7-3-4-8-20(18)28-21)16-9-11-17(12-10-16)24(25,26)27/h3-4,7-12,15H,5-6,13-14H2,1-2H3,(H,29,30).
What are the key properties of 2,2-dimethyl-6-[4-[4-(trifluoromethyl)phenyl]quinolin-2-yl]oxyhexanoic acid?
2,2-dimethyl-6-[4-[4-(trifluoromethyl)phenyl]quinolin-2-yl]oxyhexanoic acid has a molecular weight of 431.45 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-[4-[4-(trifluoromethyl)phenyl]quinolin-2-yl]oxyhexanoic acid is sourced from PubChem (CID 10455429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).