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

C32H32F3NO3 — CID 153380359

IUPAC2-[4-(4-nonoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
SMILESCCCCCCCCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(C(F)(F)F)ccc4n3)cc2)cc1
InChIInChI=1S/C32H32F3NO3/c1-2-3-4-5-6-7-8-19-39-26-16-13-23(14-17-26)22-9-11-24(12-10-22)30-21-28(31(37)38)27-20-25(32(33,34)35)15-18-29(27)36-30/h9-18,20-21H,2-8,19H2,1H3,(H,37,38)
InChIKeyJYDLVOKPIXJSNY-UHFFFAOYSA-N
MW535.61 g/mol
LogP9.42
Rot. Bonds12

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

2-[4-(4-nonoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid (PubChem CID 153380359) has the molecular formula C32H32F3NO3 and a molecular weight of 535.61 g/mol. Its IUPAC name is 2-[4-(4-nonoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(4-nonoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
PubChem CID153380359
Molecular FormulaC32H32F3NO3
Molecular Weight535.61 g/mol
Exact Mass535.23
IUPAC Name2-[4-(4-nonoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
SMILESCCCCCCCCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(C(F)(F)F)ccc4n3)cc2)cc1
InChIInChI=1S/C32H32F3NO3/c1-2-3-4-5-6-7-8-19-39-26-16-13-23(14-17-26)22-9-11-24(12-10-22)30-21-28(31(37)38)27-20-25(32(33,34)35)15-18-29(27)36-30/h9-18,20-21H,2-8,19H2,1H3,(H,37,38)
InChIKeyJYDLVOKPIXJSNY-UHFFFAOYSA-N
XLogP9.42
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.61
LogP ≤ 59.42
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-[4-(4-nonoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
The IUPAC name of 2-[4-(4-nonoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid (CID 153380359) is 2-[4-(4-nonoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-(4-nonoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-(4-nonoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid is CCCCCCCCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(C(F)(F)F)ccc4n3)cc2)cc1.
What is the InChIKey of 2-[4-(4-nonoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
The InChIKey is JYDLVOKPIXJSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3NO3/c1-2-3-4-5-6-7-8-19-39-26-16-13-23(14-17-26)22-9-11-24(12-10-22)30-21-28(31(37)38)27-20-25(32(33,34)35)15-18-29(27)36-30/h9-18,20-21H,2-8,19H2,1H3,(H,37,38).
What are the key properties of 2-[4-(4-nonoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
2-[4-(4-nonoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid has a molecular weight of 535.61 g/mol, XLogP of 9.42, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-nonoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 153380359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).