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

C29H25F4NO3 — CID 156547453

IUPAC2-[3-fluoro-4-(4-hexoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
SMILESCCCCCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(C(F)(F)F)ccc4n3)cc2F)cc1
InChIInChI=1S/C29H25F4NO3/c1-2-3-4-5-14-37-21-10-6-18(7-11-21)22-12-8-19(15-25(22)30)27-17-24(28(35)36)23-16-20(29(31,32)33)9-13-26(23)34-27/h6-13,15-17H,2-5,14H2,1H3,(H,35,36)
InChIKeyIBUYCBCGAZNCKB-UHFFFAOYSA-N
MW511.52 g/mol
LogP8.38
Rot. Bonds9

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

2-[3-fluoro-4-(4-hexoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid (PubChem CID 156547453) has the molecular formula C29H25F4NO3 and a molecular weight of 511.52 g/mol. Its IUPAC name is 2-[3-fluoro-4-(4-hexoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-(4-hexoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
PubChem CID156547453
Molecular FormulaC29H25F4NO3
Molecular Weight511.52 g/mol
Exact Mass511.18
IUPAC Name2-[3-fluoro-4-(4-hexoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
SMILESCCCCCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(C(F)(F)F)ccc4n3)cc2F)cc1
InChIInChI=1S/C29H25F4NO3/c1-2-3-4-5-14-37-21-10-6-18(7-11-21)22-12-8-19(15-25(22)30)27-17-24(28(35)36)23-16-20(29(31,32)33)9-13-26(23)34-27/h6-13,15-17H,2-5,14H2,1H3,(H,35,36)
InChIKeyIBUYCBCGAZNCKB-UHFFFAOYSA-N
XLogP8.38
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.52
LogP ≤ 58.38
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-hexoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
The IUPAC name of 2-[3-fluoro-4-(4-hexoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid (CID 156547453) is 2-[3-fluoro-4-(4-hexoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[3-fluoro-4-(4-hexoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
The canonical SMILES for 2-[3-fluoro-4-(4-hexoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid is CCCCCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(C(F)(F)F)ccc4n3)cc2F)cc1.
What is the InChIKey of 2-[3-fluoro-4-(4-hexoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
The InChIKey is IBUYCBCGAZNCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F4NO3/c1-2-3-4-5-14-37-21-10-6-18(7-11-21)22-12-8-19(15-25(22)30)27-17-24(28(35)36)23-16-20(29(31,32)33)9-13-26(23)34-27/h6-13,15-17H,2-5,14H2,1H3,(H,35,36).
What are the key properties of 2-[3-fluoro-4-(4-hexoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid?
2-[3-fluoro-4-(4-hexoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid has a molecular weight of 511.52 g/mol, XLogP of 8.38, 9 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-hexoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 156547453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).