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

C28H26FNO3 — CID 148941096

IUPAC6-fluoro-2-[4-(4-hexoxyphenyl)phenyl]quinoline-4-carboxylic acid
SMILESCCCCCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(F)ccc4n3)cc2)cc1
InChIInChI=1S/C28H26FNO3/c1-2-3-4-5-16-33-23-13-10-20(11-14-23)19-6-8-21(9-7-19)27-18-25(28(31)32)24-17-22(29)12-15-26(24)30-27/h6-15,17-18H,2-5,16H2,1H3,(H,31,32)
InChIKeyPNXOPLHOYPRJDY-UHFFFAOYSA-N
MW443.52 g/mol
LogP7.37
Rot. Bonds9

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

6-fluoro-2-[4-(4-hexoxyphenyl)phenyl]quinoline-4-carboxylic acid (PubChem CID 148941096) has the molecular formula C28H26FNO3 and a molecular weight of 443.52 g/mol. Its IUPAC name is 6-fluoro-2-[4-(4-hexoxyphenyl)phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-2-[4-(4-hexoxyphenyl)phenyl]quinoline-4-carboxylic acid
PubChem CID148941096
Molecular FormulaC28H26FNO3
Molecular Weight443.52 g/mol
Exact Mass443.19
IUPAC Name6-fluoro-2-[4-(4-hexoxyphenyl)phenyl]quinoline-4-carboxylic acid
SMILESCCCCCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(F)ccc4n3)cc2)cc1
InChIInChI=1S/C28H26FNO3/c1-2-3-4-5-16-33-23-13-10-20(11-14-23)19-6-8-21(9-7-19)27-18-25(28(31)32)24-17-22(29)12-15-26(24)30-27/h6-15,17-18H,2-5,16H2,1H3,(H,31,32)
InChIKeyPNXOPLHOYPRJDY-UHFFFAOYSA-N
XLogP7.37
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.52
LogP ≤ 57.37
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 6-fluoro-2-[4-(4-hexoxyphenyl)phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 6-fluoro-2-[4-(4-hexoxyphenyl)phenyl]quinoline-4-carboxylic acid (CID 148941096) is 6-fluoro-2-[4-(4-hexoxyphenyl)phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-fluoro-2-[4-(4-hexoxyphenyl)phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 6-fluoro-2-[4-(4-hexoxyphenyl)phenyl]quinoline-4-carboxylic acid is CCCCCCOc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(F)ccc4n3)cc2)cc1.
What is the InChIKey of 6-fluoro-2-[4-(4-hexoxyphenyl)phenyl]quinoline-4-carboxylic acid?
The InChIKey is PNXOPLHOYPRJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FNO3/c1-2-3-4-5-16-33-23-13-10-20(11-14-23)19-6-8-21(9-7-19)27-18-25(28(31)32)24-17-22(29)12-15-26(24)30-27/h6-15,17-18H,2-5,16H2,1H3,(H,31,32).
What are the key properties of 6-fluoro-2-[4-(4-hexoxyphenyl)phenyl]quinoline-4-carboxylic acid?
6-fluoro-2-[4-(4-hexoxyphenyl)phenyl]quinoline-4-carboxylic acid has a molecular weight of 443.52 g/mol, XLogP of 7.37, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[4-(4-hexoxyphenyl)phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 148941096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).