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

C28H23F4NO3 — CID 156547455

IUPAC2-[3-fluoro-4-(4-pentoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
SMILESCCCCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(C(F)(F)F)ccc4n3)cc2F)cc1
InChIInChI=1S/C28H23F4NO3/c1-2-3-4-13-36-20-9-5-17(6-10-20)21-11-7-18(14-24(21)29)26-16-23(27(34)35)22-15-19(28(30,31)32)8-12-25(22)33-26/h5-12,14-16H,2-4,13H2,1H3,(H,34,35)
InChIKeyWWQPSPOHERFTOC-UHFFFAOYSA-N
MW497.49 g/mol
LogP7.99
Rot. Bonds8

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

2-[3-fluoro-4-(4-pentoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid (PubChem CID 156547455) has the molecular formula C28H23F4NO3 and a molecular weight of 497.49 g/mol. Its IUPAC name is 2-[3-fluoro-4-(4-pentoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-(4-pentoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
PubChem CID156547455
Molecular FormulaC28H23F4NO3
Molecular Weight497.49 g/mol
Exact Mass497.16
IUPAC Name2-[3-fluoro-4-(4-pentoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
SMILESCCCCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(C(F)(F)F)ccc4n3)cc2F)cc1
InChIInChI=1S/C28H23F4NO3/c1-2-3-4-13-36-20-9-5-17(6-10-20)21-11-7-18(14-24(21)29)26-16-23(27(34)35)22-15-19(28(30,31)32)8-12-25(22)33-26/h5-12,14-16H,2-4,13H2,1H3,(H,34,35)
InChIKeyWWQPSPOHERFTOC-UHFFFAOYSA-N
XLogP7.99
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.49
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(4-pentoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
The IUPAC name of 2-[3-fluoro-4-(4-pentoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid (CID 156547455) is 2-[3-fluoro-4-(4-pentoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[3-fluoro-4-(4-pentoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
The canonical SMILES for 2-[3-fluoro-4-(4-pentoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid is CCCCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(C(F)(F)F)ccc4n3)cc2F)cc1.
What is the InChIKey of 2-[3-fluoro-4-(4-pentoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
The InChIKey is WWQPSPOHERFTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4NO3/c1-2-3-4-13-36-20-9-5-17(6-10-20)21-11-7-18(14-24(21)29)26-16-23(27(34)35)22-15-19(28(30,31)32)8-12-25(22)33-26/h5-12,14-16H,2-4,13H2,1H3,(H,34,35).
What are the key properties of 2-[3-fluoro-4-(4-pentoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
2-[3-fluoro-4-(4-pentoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid has a molecular weight of 497.49 g/mol, XLogP of 7.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(4-pentoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 156547455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).