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

C23H22F3NO4 — CID 139921898

IUPAC2-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]acetic acid
SMILESCCCCOc1cc(C(F)(F)F)nc2ccc(COc3ccccc3CC(=O)O)cc12
InChIInChI=1S/C23H22F3NO4/c1-2-3-10-30-20-13-21(23(24,25)26)27-18-9-8-15(11-17(18)20)14-31-19-7-5-4-6-16(19)12-22(28)29/h4-9,11,13H,2-3,10,12,14H2,1H3,(H,28,29)
InChIKeyVUHNOTAQJRZZPS-UHFFFAOYSA-N
MW433.43 g/mol
LogP5.64
Rot. Bonds9

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

2-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]acetic acid (PubChem CID 139921898) has the molecular formula C23H22F3NO4 and a molecular weight of 433.43 g/mol. Its IUPAC name is 2-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]acetic acid
PubChem CID139921898
Molecular FormulaC23H22F3NO4
Molecular Weight433.43 g/mol
Exact Mass433.15
IUPAC Name2-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]acetic acid
SMILESCCCCOc1cc(C(F)(F)F)nc2ccc(COc3ccccc3CC(=O)O)cc12
InChIInChI=1S/C23H22F3NO4/c1-2-3-10-30-20-13-21(23(24,25)26)27-18-9-8-15(11-17(18)20)14-31-19-7-5-4-6-16(19)12-22(28)29/h4-9,11,13H,2-3,10,12,14H2,1H3,(H,28,29)
InChIKeyVUHNOTAQJRZZPS-UHFFFAOYSA-N
XLogP5.64
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.43
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]acetic 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-(4-Propoxyphenyl)quinoline-4-carboxylic acid
CID 1913233
2-(2,4-Diethoxyphenyl)quinoline-4-carboxylic acid
CID 753136
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
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
6-[4-(2-Fluoro-phenyl)-quinolin-2-yloxy]-2,2-dimethyl-hexanoic acid
CID 11740566

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]acetic acid (CID 139921898) is 2-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]acetic acid is CCCCOc1cc(C(F)(F)F)nc2ccc(COc3ccccc3CC(=O)O)cc12.
What is the InChIKey of 2-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]acetic acid?
The InChIKey is VUHNOTAQJRZZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO4/c1-2-3-10-30-20-13-21(23(24,25)26)27-18-9-8-15(11-17(18)20)14-31-19-7-5-4-6-16(19)12-22(28)29/h4-9,11,13H,2-3,10,12,14H2,1H3,(H,28,29).
What are the key properties of 2-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]acetic acid?
2-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]acetic acid has a molecular weight of 433.43 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-butoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139921898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).