3-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]propanoic acid

C24H24F3NO4 — CID 139921892

IUPAC3-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]propanoic acid
SMILESCCCCOc1cc(C(F)(F)F)nc2ccc(COc3ccccc3CCC(=O)O)cc12
InChIInChI=1S/C24H24F3NO4/c1-2-3-12-31-21-14-22(24(25,26)27)28-19-10-8-16(13-18(19)21)15-32-20-7-5-4-6-17(20)9-11-23(29)30/h4-8,10,13-14H,2-3,9,11-12,15H2,1H3,(H,29,30)
InChIKeyLRBKXFNPIYOXGQ-UHFFFAOYSA-N
MW447.45 g/mol
LogP6.03
Rot. Bonds10

About 3-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]propanoic acid

3-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]propanoic acid (PubChem CID 139921892) has the molecular formula C24H24F3NO4 and a molecular weight of 447.45 g/mol. Its IUPAC name is 3-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]propanoic acid
PubChem CID139921892
Molecular FormulaC24H24F3NO4
Molecular Weight447.45 g/mol
Exact Mass447.17
IUPAC Name3-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]propanoic acid
SMILESCCCCOc1cc(C(F)(F)F)nc2ccc(COc3ccccc3CCC(=O)O)cc12
InChIInChI=1S/C24H24F3NO4/c1-2-3-12-31-21-14-22(24(25,26)27)28-19-10-8-16(13-18(19)21)15-32-20-7-5-4-6-17(20)9-11-23(29)30/h4-8,10,13-14H,2-3,9,11-12,15H2,1H3,(H,29,30)
InChIKeyLRBKXFNPIYOXGQ-UHFFFAOYSA-N
XLogP6.03
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.45
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]propanoic acid with MolForge

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Related Compounds

(inverted exclamation markA)-BI-D
CID 71592850
(2s)-Tert-Butoxy[4-(3,4-Dihydro-2h-Chromen-6-Yl)-2-Methylquinolin-3-Yl]ethanoic Acid
CID 44199168
2-(4-((8-(3-(Difluoromethoxy)phenyl)quinolin-6-yl)methoxy)phenyl)acetic acid
CID 46933993
2-(2,4-Diethoxyphenyl)quinoline-4-carboxylic acid
CID 753136
6-[4-(4-Amino-phenyl)-quinolin-2-yloxy]-2,2-dimethyl-hexanoic acid
CID 9999718
6-[(4-Phenyl-2-quinolyl)oxy]hexanoic acid
CID 10019853
2-Methyl-6-(4-phenyl-quinolin-2-yloxy)-hexanoic acid
CID 10247237
2,2-Dimethyl-6-(4-phenyl-quinolin-2-yloxy)-hexanoic acid
CID 10248148
6-[4-(4-Methoxy-phenyl)-quinolin-2-yloxy]-2,2-dimethyl-hexanoic acid
CID 10385899
2,2-Dimethyl-6-(4-p-tolyl-quinolin-2-yloxy)-hexanoic acid
CID 10407251
6-[4-(3-Methoxy-phenyl)-quinolin-2-yloxy]-2,2-dimethyl-hexanoic acid
CID 10430678
2,2-Dimethyl-6-[4-(4-trifluoromethyl-phenyl)-quinolin-2-yloxy]-hexanoic acid
CID 10455429

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]propanoic acid (CID 139921892) is 3-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]propanoic acid is CCCCOc1cc(C(F)(F)F)nc2ccc(COc3ccccc3CCC(=O)O)cc12.
What is the InChIKey of 3-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]propanoic acid?
The InChIKey is LRBKXFNPIYOXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO4/c1-2-3-12-31-21-14-22(24(25,26)27)28-19-10-8-16(13-18(19)21)15-32-20-7-5-4-6-17(20)9-11-23(29)30/h4-8,10,13-14H,2-3,9,11-12,15H2,1H3,(H,29,30).
What are the key properties of 3-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]propanoic acid?
3-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]propanoic acid has a molecular weight of 447.45 g/mol, XLogP of 6.03, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 139921892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).