6-fluoro-3-hexanoyloxy-2-(4-phenylphenyl)quinoline-4-carboxylic acid

C28H24FNO4 — CID 14498192

IUPAC6-fluoro-3-hexanoyloxy-2-(4-phenylphenyl)quinoline-4-carboxylic acid
SMILESCCCCCC(=O)Oc1c(-c2ccc(-c3ccccc3)cc2)nc2ccc(F)cc2c1C(=O)O
InChIInChI=1S/C28H24FNO4/c1-2-3-5-10-24(31)34-27-25(28(32)33)22-17-21(29)15-16-23(22)30-26(27)20-13-11-19(12-14-20)18-8-6-4-7-9-18/h4,6-9,11-17H,2-3,5,10H2,1H3,(H,32,33)
InChIKeyPNRKWVBYHBFVRW-UHFFFAOYSA-N
MW457.50 g/mol
LogP6.89
Rot. Bonds8

About 6-fluoro-3-hexanoyloxy-2-(4-phenylphenyl)quinoline-4-carboxylic acid

6-fluoro-3-hexanoyloxy-2-(4-phenylphenyl)quinoline-4-carboxylic acid (PubChem CID 14498192) has the molecular formula C28H24FNO4 and a molecular weight of 457.50 g/mol. Its IUPAC name is 6-fluoro-3-hexanoyloxy-2-(4-phenylphenyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-3-hexanoyloxy-2-(4-phenylphenyl)quinoline-4-carboxylic acid
PubChem CID14498192
Molecular FormulaC28H24FNO4
Molecular Weight457.50 g/mol
Exact Mass457.17
IUPAC Name6-fluoro-3-hexanoyloxy-2-(4-phenylphenyl)quinoline-4-carboxylic acid
SMILESCCCCCC(=O)Oc1c(-c2ccc(-c3ccccc3)cc2)nc2ccc(F)cc2c1C(=O)O
InChIInChI=1S/C28H24FNO4/c1-2-3-5-10-24(31)34-27-25(28(32)33)22-17-21(29)15-16-23(22)30-26(27)20-13-11-19(12-14-20)18-8-6-4-7-9-18/h4,6-9,11-17H,2-3,5,10H2,1H3,(H,32,33)
InChIKeyPNRKWVBYHBFVRW-UHFFFAOYSA-N
XLogP6.89
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.50
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-3-hexanoyloxy-2-(4-phenylphenyl)quinoline-4-carboxylic acid?
The IUPAC name of 6-fluoro-3-hexanoyloxy-2-(4-phenylphenyl)quinoline-4-carboxylic acid (CID 14498192) is 6-fluoro-3-hexanoyloxy-2-(4-phenylphenyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 6-fluoro-3-hexanoyloxy-2-(4-phenylphenyl)quinoline-4-carboxylic acid?
The canonical SMILES for 6-fluoro-3-hexanoyloxy-2-(4-phenylphenyl)quinoline-4-carboxylic acid is CCCCCC(=O)Oc1c(-c2ccc(-c3ccccc3)cc2)nc2ccc(F)cc2c1C(=O)O.
What is the InChIKey of 6-fluoro-3-hexanoyloxy-2-(4-phenylphenyl)quinoline-4-carboxylic acid?
The InChIKey is PNRKWVBYHBFVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FNO4/c1-2-3-5-10-24(31)34-27-25(28(32)33)22-17-21(29)15-16-23(22)30-26(27)20-13-11-19(12-14-20)18-8-6-4-7-9-18/h4,6-9,11-17H,2-3,5,10H2,1H3,(H,32,33).
What are the key properties of 6-fluoro-3-hexanoyloxy-2-(4-phenylphenyl)quinoline-4-carboxylic acid?
6-fluoro-3-hexanoyloxy-2-(4-phenylphenyl)quinoline-4-carboxylic acid has a molecular weight of 457.50 g/mol, XLogP of 6.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-hexanoyloxy-2-(4-phenylphenyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 14498192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).