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

C27H22FNO4 — CID 14498193

IUPAC6-fluoro-3-pentanoyloxy-2-(4-phenylphenyl)quinoline-4-carboxylic acid
SMILESCCCCC(=O)Oc1c(-c2ccc(-c3ccccc3)cc2)nc2ccc(F)cc2c1C(=O)O
InChIInChI=1S/C27H22FNO4/c1-2-3-9-23(30)33-26-24(27(31)32)21-16-20(28)14-15-22(21)29-25(26)19-12-10-18(11-13-19)17-7-5-4-6-8-17/h4-8,10-16H,2-3,9H2,1H3,(H,31,32)
InChIKeyDOIHEXGTHKHDSU-UHFFFAOYSA-N
MW443.47 g/mol
LogP6.50
Rot. Bonds7

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

6-fluoro-3-pentanoyloxy-2-(4-phenylphenyl)quinoline-4-carboxylic acid (PubChem CID 14498193) has the molecular formula C27H22FNO4 and a molecular weight of 443.47 g/mol. Its IUPAC name is 6-fluoro-3-pentanoyloxy-2-(4-phenylphenyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-3-pentanoyloxy-2-(4-phenylphenyl)quinoline-4-carboxylic acid
PubChem CID14498193
Molecular FormulaC27H22FNO4
Molecular Weight443.47 g/mol
Exact Mass443.15
IUPAC Name6-fluoro-3-pentanoyloxy-2-(4-phenylphenyl)quinoline-4-carboxylic acid
SMILESCCCCC(=O)Oc1c(-c2ccc(-c3ccccc3)cc2)nc2ccc(F)cc2c1C(=O)O
InChIInChI=1S/C27H22FNO4/c1-2-3-9-23(30)33-26-24(27(31)32)21-16-20(28)14-15-22(21)29-25(26)19-12-10-18(11-13-19)17-7-5-4-6-8-17/h4-8,10-16H,2-3,9H2,1H3,(H,31,32)
InChIKeyDOIHEXGTHKHDSU-UHFFFAOYSA-N
XLogP6.50
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.47
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-pentanoyloxy-2-(4-phenylphenyl)quinoline-4-carboxylic acid?
The IUPAC name of 6-fluoro-3-pentanoyloxy-2-(4-phenylphenyl)quinoline-4-carboxylic acid (CID 14498193) is 6-fluoro-3-pentanoyloxy-2-(4-phenylphenyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 6-fluoro-3-pentanoyloxy-2-(4-phenylphenyl)quinoline-4-carboxylic acid?
The canonical SMILES for 6-fluoro-3-pentanoyloxy-2-(4-phenylphenyl)quinoline-4-carboxylic acid is CCCCC(=O)Oc1c(-c2ccc(-c3ccccc3)cc2)nc2ccc(F)cc2c1C(=O)O.
What is the InChIKey of 6-fluoro-3-pentanoyloxy-2-(4-phenylphenyl)quinoline-4-carboxylic acid?
The InChIKey is DOIHEXGTHKHDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FNO4/c1-2-3-9-23(30)33-26-24(27(31)32)21-16-20(28)14-15-22(21)29-25(26)19-12-10-18(11-13-19)17-7-5-4-6-8-17/h4-8,10-16H,2-3,9H2,1H3,(H,31,32).
What are the key properties of 6-fluoro-3-pentanoyloxy-2-(4-phenylphenyl)quinoline-4-carboxylic acid?
6-fluoro-3-pentanoyloxy-2-(4-phenylphenyl)quinoline-4-carboxylic acid has a molecular weight of 443.47 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-pentanoyloxy-2-(4-phenylphenyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 14498193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).