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

C26H20F3NO3 — CID 153380378

IUPAC2-[4-(4-propoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
SMILESCCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(C(F)(F)F)ccc4n3)cc2)cc1
InChIInChI=1S/C26H20F3NO3/c1-2-13-33-20-10-7-17(8-11-20)16-3-5-18(6-4-16)24-15-22(25(31)32)21-14-19(26(27,28)29)9-12-23(21)30-24/h3-12,14-15H,2,13H2,1H3,(H,31,32)
InChIKeyHZKIDGKHYREVNV-UHFFFAOYSA-N
MW451.44 g/mol
LogP7.07
Rot. Bonds6

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

2-[4-(4-propoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid (PubChem CID 153380378) has the molecular formula C26H20F3NO3 and a molecular weight of 451.44 g/mol. Its IUPAC name is 2-[4-(4-propoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(4-propoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
PubChem CID153380378
Molecular FormulaC26H20F3NO3
Molecular Weight451.44 g/mol
Exact Mass451.14
IUPAC Name2-[4-(4-propoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
SMILESCCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(C(F)(F)F)ccc4n3)cc2)cc1
InChIInChI=1S/C26H20F3NO3/c1-2-13-33-20-10-7-17(8-11-20)16-3-5-18(6-4-16)24-15-22(25(31)32)21-14-19(26(27,28)29)9-12-23(21)30-24/h3-12,14-15H,2,13H2,1H3,(H,31,32)
InChIKeyHZKIDGKHYREVNV-UHFFFAOYSA-N
XLogP7.07
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.44
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3-ethoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
CID 153380369
2-[4-(3-fluoro-5-methylphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
CID 160851674
2-[4-(4-butoxyphenyl)phenyl]-6-iodoquinoline-4-carboxylic acid
CID 170148625
6-azido-2-[4-(4-propoxyphenyl)phenyl]quinoline-4-carboxylic acid
CID 169069488
6-ethoxy-2-(4-ethoxyphenyl)quinoline-4-carboxylic acid
CID 3511446
6-fluoro-2-[3-fluoro-4-(4-propoxyphenyl)phenyl]quinoline-4-carboxylic acid
CID 156547298
methyl 2-[4-(4-propan-2-yloxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylate
CID 170148709
2-(4-ethylphenyl)-6-(trifluoromethoxy)quinoline-4-carboxylic acid
CID 4303527
2-(4-ethoxyphenyl)-6-ethylquinoline-4-carboxylic acid
CID 4021744
2-[4-[4-(ethylamino)phenyl]-3-fluorophenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
CID 156547433
6-fluoro-2-[5-(4-nonoxyphenyl)-2-pyridinyl]quinoline-4-carboxylic acid
CID 156802368
potassium 6-bromo-2-(4-butoxyphenyl)quinoline-4-carboxylate
CID 23711749

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-propoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
The IUPAC name of 2-[4-(4-propoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid (CID 153380378) is 2-[4-(4-propoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-(4-propoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-(4-propoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid is CCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(C(F)(F)F)ccc4n3)cc2)cc1.
What is the InChIKey of 2-[4-(4-propoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
The InChIKey is HZKIDGKHYREVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO3/c1-2-13-33-20-10-7-17(8-11-20)16-3-5-18(6-4-16)24-15-22(25(31)32)21-14-19(26(27,28)29)9-12-23(21)30-24/h3-12,14-15H,2,13H2,1H3,(H,31,32).
What are the key properties of 2-[4-(4-propoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
2-[4-(4-propoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid has a molecular weight of 451.44 g/mol, XLogP of 7.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-propoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 153380378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).