2-[4-(3-ethoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid

C25H18F3NO3 — CID 153380369

IUPAC2-[4-(3-ethoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
SMILESCCOc1cccc(-c2ccc(-c3cc(C(=O)O)c4cc(C(F)(F)F)ccc4n3)cc2)c1
InChIInChI=1S/C25H18F3NO3/c1-2-32-19-5-3-4-17(12-19)15-6-8-16(9-7-15)23-14-21(24(30)31)20-13-18(25(26,27)28)10-11-22(20)29-23/h3-14H,2H2,1H3,(H,30,31)
InChIKeyCBJVJOOAGDSASV-UHFFFAOYSA-N
MW437.42 g/mol
LogP6.68
Rot. Bonds5

About 2-[4-(3-ethoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid

2-[4-(3-ethoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid (PubChem CID 153380369) has the molecular formula C25H18F3NO3 and a molecular weight of 437.42 g/mol. Its IUPAC name is 2-[4-(3-ethoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(3-ethoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
PubChem CID153380369
Molecular FormulaC25H18F3NO3
Molecular Weight437.42 g/mol
Exact Mass437.12
IUPAC Name2-[4-(3-ethoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
SMILESCCOc1cccc(-c2ccc(-c3cc(C(=O)O)c4cc(C(F)(F)F)ccc4n3)cc2)c1
InChIInChI=1S/C25H18F3NO3/c1-2-32-19-5-3-4-17(12-19)15-6-8-16(9-7-15)23-14-21(24(30)31)20-13-18(25(26,27)28)10-11-22(20)29-23/h3-14H,2H2,1H3,(H,30,31)
InChIKeyCBJVJOOAGDSASV-UHFFFAOYSA-N
XLogP6.68
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.42
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(4-propoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
CID 153380378
6-ethoxy-2-(4-ethoxyphenyl)quinoline-4-carboxylic acid
CID 3511446
2-[4-(3-fluoro-5-methylphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
CID 160851674
2-[4-(3-ethoxyphenyl)thiophen-2-yl]-6-fluoroquinoline-4-carboxylic acid
CID 156538238
2-[4-(3-fluoro-5-methylphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid;2-[4-(2-fluorophenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid;2-[4-(3-methylphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
CID 160851672
[2-(3-ethoxyphenyl)quinolin-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 4141764
6-ethoxy-2-[2-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 4021032
2-(4-ethoxyphenyl)-6-ethylquinoline-4-carboxylic acid
CID 4021744
6-acetamido-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylic acid
CID 18073448
methyl 2-[4-(4-propan-2-yloxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylate
CID 170148709
6-methyl-2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxylic acid
CID 842809
2-(3-ethoxyphenyl)-8-methoxyquinoline-4-carboxylic acid
CID 7139832

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-ethoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
The IUPAC name of 2-[4-(3-ethoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid (CID 153380369) is 2-[4-(3-ethoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-(3-ethoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-(3-ethoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid is CCOc1cccc(-c2ccc(-c3cc(C(=O)O)c4cc(C(F)(F)F)ccc4n3)cc2)c1.
What is the InChIKey of 2-[4-(3-ethoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
The InChIKey is CBJVJOOAGDSASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3NO3/c1-2-32-19-5-3-4-17(12-19)15-6-8-16(9-7-15)23-14-21(24(30)31)20-13-18(25(26,27)28)10-11-22(20)29-23/h3-14H,2H2,1H3,(H,30,31).
What are the key properties of 2-[4-(3-ethoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
2-[4-(3-ethoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid has a molecular weight of 437.42 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-ethoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 153380369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).