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

C25H26F3NO4 — CID 139921843

IUPAC4-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]butanoic acid
SMILESCCCCOc1cc(C(F)(F)F)nc2ccc(COc3ccccc3CCCC(=O)O)cc12
InChIInChI=1S/C25H26F3NO4/c1-2-3-13-32-22-15-23(25(26,27)28)29-20-12-11-17(14-19(20)22)16-33-21-9-5-4-7-18(21)8-6-10-24(30)31/h4-5,7,9,11-12,14-15H,2-3,6,8,10,13,16H2,1H3,(H,30,31)
InChIKeyWAJYHGOGBSQIJS-UHFFFAOYSA-N
MW461.48 g/mol
LogP6.42
Rot. Bonds11

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

4-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]butanoic acid (PubChem CID 139921843) has the molecular formula C25H26F3NO4 and a molecular weight of 461.48 g/mol. Its IUPAC name is 4-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]butanoic acid
PubChem CID139921843
Molecular FormulaC25H26F3NO4
Molecular Weight461.48 g/mol
Exact Mass461.18
IUPAC Name4-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]butanoic acid
SMILESCCCCOc1cc(C(F)(F)F)nc2ccc(COc3ccccc3CCCC(=O)O)cc12
InChIInChI=1S/C25H26F3NO4/c1-2-3-13-32-22-15-23(25(26,27)28)29-20-12-11-17(14-19(20)22)16-33-21-9-5-4-7-18(21)8-6-10-24(30)31/h4-5,7,9,11-12,14-15H,2-3,6,8,10,13,16H2,1H3,(H,30,31)
InChIKeyWAJYHGOGBSQIJS-UHFFFAOYSA-N
XLogP6.42
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.48
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

2-(4-Ethoxyphenyl)quinoline-4-carboxylic acid
CID 673734
(inverted exclamation markA)-BI-D
CID 71592850
(2s)-Tert-Butoxy[4-(8-Fluoro-5-Methyl-3,4-Dihydro-2h-Chromen-6-Yl)-2-Methylquinolin-3-Yl]ethanoic Acid
CID 44198672
(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-(4-Propoxyphenyl)quinoline-4-carboxylic acid
CID 1913233
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
2,2-Dimethyl-6-{[4-(4-nitrophenyl)-2-quinolyl]oxy}hexanoic acid
CID 10250881

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]butanoic acid?
The IUPAC name of 4-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]butanoic acid (CID 139921843) is 4-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]butanoic acid.
What is the SMILES notation for 4-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]butanoic acid?
The canonical SMILES for 4-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]butanoic acid is CCCCOc1cc(C(F)(F)F)nc2ccc(COc3ccccc3CCCC(=O)O)cc12.
What is the InChIKey of 4-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]butanoic acid?
The InChIKey is WAJYHGOGBSQIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO4/c1-2-3-13-32-22-15-23(25(26,27)28)29-20-12-11-17(14-19(20)22)16-33-21-9-5-4-7-18(21)8-6-10-24(30)31/h4-5,7,9,11-12,14-15H,2-3,6,8,10,13,16H2,1H3,(H,30,31).
What are the key properties of 4-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]butanoic acid?
4-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]butanoic acid has a molecular weight of 461.48 g/mol, XLogP of 6.42, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]butanoic acid is sourced from PubChem (CID 139921843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).