2-[4-(4-methoxyphenyl)phenyl]-6-(1,1,2,2,2-pentafluoroethyl)quinoline-4-carboxylic acid

C25H16F5NO3 — CID 153380423

IUPAC2-[4-(4-methoxyphenyl)phenyl]-6-(1,1,2,2,2-pentafluoroethyl)quinoline-4-carboxylic acid
SMILESCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(C(F)(F)C(F)(F)F)ccc4n3)cc2)cc1
InChIInChI=1S/C25H16F5NO3/c1-34-18-9-6-15(7-10-18)14-2-4-16(5-3-14)22-13-20(23(32)33)19-12-17(8-11-21(19)31-22)24(26,27)25(28,29)30/h2-13H,1H3,(H,32,33)
InChIKeyCCUKQXHBRLHIAR-UHFFFAOYSA-N
MW473.40 g/mol
LogP6.93
Rot. Bonds5

About 2-[4-(4-methoxyphenyl)phenyl]-6-(1,1,2,2,2-pentafluoroethyl)quinoline-4-carboxylic acid

2-[4-(4-methoxyphenyl)phenyl]-6-(1,1,2,2,2-pentafluoroethyl)quinoline-4-carboxylic acid (PubChem CID 153380423) has the molecular formula C25H16F5NO3 and a molecular weight of 473.40 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)phenyl]-6-(1,1,2,2,2-pentafluoroethyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)phenyl]-6-(1,1,2,2,2-pentafluoroethyl)quinoline-4-carboxylic acid
PubChem CID153380423
Molecular FormulaC25H16F5NO3
Molecular Weight473.40 g/mol
Exact Mass473.11
IUPAC Name2-[4-(4-methoxyphenyl)phenyl]-6-(1,1,2,2,2-pentafluoroethyl)quinoline-4-carboxylic acid
SMILESCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(C(F)(F)C(F)(F)F)ccc4n3)cc2)cc1
InChIInChI=1S/C25H16F5NO3/c1-34-18-9-6-15(7-10-18)14-2-4-16(5-3-14)22-13-20(23(32)33)19-12-17(8-11-21(19)31-22)24(26,27)25(28,29)30/h2-13H,1H3,(H,32,33)
InChIKeyCCUKQXHBRLHIAR-UHFFFAOYSA-N
XLogP6.93
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.40
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)phenyl]-6-(1,1,2,2,2-pentafluoroethyl)quinoline-4-carboxylic acid?
The IUPAC name of 2-[4-(4-methoxyphenyl)phenyl]-6-(1,1,2,2,2-pentafluoroethyl)quinoline-4-carboxylic acid (CID 153380423) is 2-[4-(4-methoxyphenyl)phenyl]-6-(1,1,2,2,2-pentafluoroethyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)phenyl]-6-(1,1,2,2,2-pentafluoroethyl)quinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-(4-methoxyphenyl)phenyl]-6-(1,1,2,2,2-pentafluoroethyl)quinoline-4-carboxylic acid is COc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(C(F)(F)C(F)(F)F)ccc4n3)cc2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)phenyl]-6-(1,1,2,2,2-pentafluoroethyl)quinoline-4-carboxylic acid?
The InChIKey is CCUKQXHBRLHIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F5NO3/c1-34-18-9-6-15(7-10-18)14-2-4-16(5-3-14)22-13-20(23(32)33)19-12-17(8-11-21(19)31-22)24(26,27)25(28,29)30/h2-13H,1H3,(H,32,33).
What are the key properties of 2-[4-(4-methoxyphenyl)phenyl]-6-(1,1,2,2,2-pentafluoroethyl)quinoline-4-carboxylic acid?
2-[4-(4-methoxyphenyl)phenyl]-6-(1,1,2,2,2-pentafluoroethyl)quinoline-4-carboxylic acid has a molecular weight of 473.40 g/mol, XLogP of 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)phenyl]-6-(1,1,2,2,2-pentafluoroethyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 153380423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).