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

C31H29F4NO3 — CID 156547454

IUPAC2-[3-fluoro-4-(4-octoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(C(F)(F)F)ccc4n3)cc2F)cc1
InChIInChI=1S/C31H29F4NO3/c1-2-3-4-5-6-7-16-39-23-12-8-20(9-13-23)24-14-10-21(17-27(24)32)29-19-26(30(37)38)25-18-22(31(33,34)35)11-15-28(25)36-29/h8-15,17-19H,2-7,16H2,1H3,(H,37,38)
InChIKeyWMAHYABUNCGXFZ-UHFFFAOYSA-N
MW539.57 g/mol
LogP9.16
Rot. Bonds11

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

2-[3-fluoro-4-(4-octoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid (PubChem CID 156547454) has the molecular formula C31H29F4NO3 and a molecular weight of 539.57 g/mol. Its IUPAC name is 2-[3-fluoro-4-(4-octoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-(4-octoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
PubChem CID156547454
Molecular FormulaC31H29F4NO3
Molecular Weight539.57 g/mol
Exact Mass539.21
IUPAC Name2-[3-fluoro-4-(4-octoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
SMILESCCCCCCCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(C(F)(F)F)ccc4n3)cc2F)cc1
InChIInChI=1S/C31H29F4NO3/c1-2-3-4-5-6-7-16-39-23-12-8-20(9-13-23)24-14-10-21(17-27(24)32)29-19-26(30(37)38)25-18-22(31(33,34)35)11-15-28(25)36-29/h8-15,17-19H,2-7,16H2,1H3,(H,37,38)
InChIKeyWMAHYABUNCGXFZ-UHFFFAOYSA-N
XLogP9.16
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.57
LogP ≤ 59.16
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-octoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
The IUPAC name of 2-[3-fluoro-4-(4-octoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid (CID 156547454) is 2-[3-fluoro-4-(4-octoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[3-fluoro-4-(4-octoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
The canonical SMILES for 2-[3-fluoro-4-(4-octoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid is CCCCCCCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(C(F)(F)F)ccc4n3)cc2F)cc1.
What is the InChIKey of 2-[3-fluoro-4-(4-octoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
The InChIKey is WMAHYABUNCGXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F4NO3/c1-2-3-4-5-6-7-16-39-23-12-8-20(9-13-23)24-14-10-21(17-27(24)32)29-19-26(30(37)38)25-18-22(31(33,34)35)11-15-28(25)36-29/h8-15,17-19H,2-7,16H2,1H3,(H,37,38).
What are the key properties of 2-[3-fluoro-4-(4-octoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
2-[3-fluoro-4-(4-octoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid has a molecular weight of 539.57 g/mol, XLogP of 9.16, 11 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-octoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 156547454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).