5-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]pentanoic acid

C26H28F3NO4 — CID 139921738

IUPAC5-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]pentanoic acid
SMILESCCCCOc1cc(C(F)(F)F)nc2ccc(COc3ccccc3CCCCC(=O)O)cc12
InChIInChI=1S/C26H28F3NO4/c1-2-3-14-33-23-16-24(26(27,28)29)30-21-13-12-18(15-20(21)23)17-34-22-10-6-4-8-19(22)9-5-7-11-25(31)32/h4,6,8,10,12-13,15-16H,2-3,5,7,9,11,14,17H2,1H3,(H,31,32)
InChIKeyDVJNLCPGTKEDJX-UHFFFAOYSA-N
MW475.51 g/mol
LogP6.81
Rot. Bonds12

About 5-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]pentanoic acid

5-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]pentanoic acid (PubChem CID 139921738) has the molecular formula C26H28F3NO4 and a molecular weight of 475.51 g/mol. Its IUPAC name is 5-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]pentanoic acid.

Molecular Properties

Compound Name5-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]pentanoic acid
PubChem CID139921738
Molecular FormulaC26H28F3NO4
Molecular Weight475.51 g/mol
Exact Mass475.20
IUPAC Name5-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]pentanoic acid
SMILESCCCCOc1cc(C(F)(F)F)nc2ccc(COc3ccccc3CCCCC(=O)O)cc12
InChIInChI=1S/C26H28F3NO4/c1-2-3-14-33-23-16-24(26(27,28)29)30-21-13-12-18(15-20(21)23)17-34-22-10-6-4-8-19(22)9-5-7-11-25(31)32/h4,6,8,10,12-13,15-16H,2-3,5,7,9,11,14,17H2,1H3,(H,31,32)
InChIKeyDVJNLCPGTKEDJX-UHFFFAOYSA-N
XLogP6.81
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.51
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]pentanoic acid with MolForge

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Related Compounds

(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
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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]pentanoic acid?
The IUPAC name of 5-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]pentanoic acid (CID 139921738) is 5-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]pentanoic acid.
What is the SMILES notation for 5-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]pentanoic acid?
The canonical SMILES for 5-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]pentanoic acid is CCCCOc1cc(C(F)(F)F)nc2ccc(COc3ccccc3CCCCC(=O)O)cc12.
What is the InChIKey of 5-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]pentanoic acid?
The InChIKey is DVJNLCPGTKEDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3NO4/c1-2-3-14-33-23-16-24(26(27,28)29)30-21-13-12-18(15-20(21)23)17-34-22-10-6-4-8-19(22)9-5-7-11-25(31)32/h4,6,8,10,12-13,15-16H,2-3,5,7,9,11,14,17H2,1H3,(H,31,32).
What are the key properties of 5-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]pentanoic acid?
5-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]pentanoic acid has a molecular weight of 475.51 g/mol, XLogP of 6.81, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]pentanoic acid is sourced from PubChem (CID 139921738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).