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

C27H30F3NO4 — CID 139921829

IUPAC6-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]hexanoic acid
SMILESCCCCOc1cc(C(F)(F)F)nc2ccc(COc3ccccc3CCCCCC(=O)O)cc12
InChIInChI=1S/C27H30F3NO4/c1-2-3-15-34-24-17-25(27(28,29)30)31-22-14-13-19(16-21(22)24)18-35-23-11-8-7-10-20(23)9-5-4-6-12-26(32)33/h7-8,10-11,13-14,16-17H,2-6,9,12,15,18H2,1H3,(H,32,33)
InChIKeyHUAYCFUHXNGBEB-UHFFFAOYSA-N
MW489.53 g/mol
LogP7.20
Rot. Bonds13

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

6-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]hexanoic acid (PubChem CID 139921829) has the molecular formula C27H30F3NO4 and a molecular weight of 489.53 g/mol. Its IUPAC name is 6-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]hexanoic acid.

Molecular Properties

Compound Name6-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]hexanoic acid
PubChem CID139921829
Molecular FormulaC27H30F3NO4
Molecular Weight489.53 g/mol
Exact Mass489.21
IUPAC Name6-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]hexanoic acid
SMILESCCCCOc1cc(C(F)(F)F)nc2ccc(COc3ccccc3CCCCCC(=O)O)cc12
InChIInChI=1S/C27H30F3NO4/c1-2-3-15-34-24-17-25(27(28,29)30)31-22-14-13-19(16-21(22)24)18-35-23-11-8-7-10-20(23)9-5-4-6-12-26(32)33/h7-8,10-11,13-14,16-17H,2-6,9,12,15,18H2,1H3,(H,32,33)
InChIKeyHUAYCFUHXNGBEB-UHFFFAOYSA-N
XLogP7.20
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.53
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]hexanoic 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 6-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]hexanoic acid?
The IUPAC name of 6-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]hexanoic acid (CID 139921829) is 6-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]hexanoic acid.
What is the SMILES notation for 6-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]hexanoic acid?
The canonical SMILES for 6-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]hexanoic acid is CCCCOc1cc(C(F)(F)F)nc2ccc(COc3ccccc3CCCCCC(=O)O)cc12.
What is the InChIKey of 6-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]hexanoic acid?
The InChIKey is HUAYCFUHXNGBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3NO4/c1-2-3-15-34-24-17-25(27(28,29)30)31-22-14-13-19(16-21(22)24)18-35-23-11-8-7-10-20(23)9-5-4-6-12-26(32)33/h7-8,10-11,13-14,16-17H,2-6,9,12,15,18H2,1H3,(H,32,33).
What are the key properties of 6-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]hexanoic acid?
6-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]hexanoic acid has a molecular weight of 489.53 g/mol, XLogP of 7.20, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]hexanoic acid is sourced from PubChem (CID 139921829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).