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

C27H22FNO4 — CID 14498147

IUPAC3-(2,2-dimethylpropanoyloxy)-6-fluoro-2-(4-phenylphenyl)quinoline-4-carboxylic acid
SMILESCC(C)(C)C(=O)Oc1c(-c2ccc(-c3ccccc3)cc2)nc2ccc(F)cc2c1C(=O)O
InChIInChI=1S/C27H22FNO4/c1-27(2,3)26(32)33-24-22(25(30)31)20-15-19(28)13-14-21(20)29-23(24)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-15H,1-3H3,(H,30,31)
InChIKeyOMTDNZGGGZYPTF-UHFFFAOYSA-N
MW443.47 g/mol
LogP6.36
Rot. Bonds4

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

3-(2,2-dimethylpropanoyloxy)-6-fluoro-2-(4-phenylphenyl)quinoline-4-carboxylic acid (PubChem CID 14498147) has the molecular formula C27H22FNO4 and a molecular weight of 443.47 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyloxy)-6-fluoro-2-(4-phenylphenyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyloxy)-6-fluoro-2-(4-phenylphenyl)quinoline-4-carboxylic acid
PubChem CID14498147
Molecular FormulaC27H22FNO4
Molecular Weight443.47 g/mol
Exact Mass443.15
IUPAC Name3-(2,2-dimethylpropanoyloxy)-6-fluoro-2-(4-phenylphenyl)quinoline-4-carboxylic acid
SMILESCC(C)(C)C(=O)Oc1c(-c2ccc(-c3ccccc3)cc2)nc2ccc(F)cc2c1C(=O)O
InChIInChI=1S/C27H22FNO4/c1-27(2,3)26(32)33-24-22(25(30)31)20-15-19(28)13-14-21(20)29-23(24)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-15H,1-3H3,(H,30,31)
InChIKeyOMTDNZGGGZYPTF-UHFFFAOYSA-N
XLogP6.36
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.47
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyloxy)-6-fluoro-2-(4-phenylphenyl)quinoline-4-carboxylic acid?
The IUPAC name of 3-(2,2-dimethylpropanoyloxy)-6-fluoro-2-(4-phenylphenyl)quinoline-4-carboxylic acid (CID 14498147) is 3-(2,2-dimethylpropanoyloxy)-6-fluoro-2-(4-phenylphenyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 3-(2,2-dimethylpropanoyloxy)-6-fluoro-2-(4-phenylphenyl)quinoline-4-carboxylic acid?
The canonical SMILES for 3-(2,2-dimethylpropanoyloxy)-6-fluoro-2-(4-phenylphenyl)quinoline-4-carboxylic acid is CC(C)(C)C(=O)Oc1c(-c2ccc(-c3ccccc3)cc2)nc2ccc(F)cc2c1C(=O)O.
What is the InChIKey of 3-(2,2-dimethylpropanoyloxy)-6-fluoro-2-(4-phenylphenyl)quinoline-4-carboxylic acid?
The InChIKey is OMTDNZGGGZYPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FNO4/c1-27(2,3)26(32)33-24-22(25(30)31)20-15-19(28)13-14-21(20)29-23(24)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-15H,1-3H3,(H,30,31).
What are the key properties of 3-(2,2-dimethylpropanoyloxy)-6-fluoro-2-(4-phenylphenyl)quinoline-4-carboxylic acid?
3-(2,2-dimethylpropanoyloxy)-6-fluoro-2-(4-phenylphenyl)quinoline-4-carboxylic acid has a molecular weight of 443.47 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoyloxy)-6-fluoro-2-(4-phenylphenyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 14498147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).