4-[4-cyano-7-(2-fluoro-3-methylphenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoic acid

C21H15FN2O4 — CID 167492175

IUPAC4-[4-cyano-7-(2-fluoro-3-methylphenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoic acid
SMILESCc1cccc(-c2ccc3c(C#N)c(O)c(C(=O)CCC(=O)O)nc3c2)c1F
InChIInChI=1S/C21H15FN2O4/c1-11-3-2-4-13(19(11)22)12-5-6-14-15(10-23)21(28)20(24-16(14)9-12)17(25)7-8-18(26)27/h2-6,9,28H,7-8H2,1H3,(H,26,27)
InChIKeyIEXXZLSWAKMVDA-UHFFFAOYSA-N
MW378.36 g/mol
LogP3.97
Rot. Bonds5

About 4-[4-cyano-7-(2-fluoro-3-methylphenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoic acid

4-[4-cyano-7-(2-fluoro-3-methylphenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoic acid (PubChem CID 167492175) has the molecular formula C21H15FN2O4 and a molecular weight of 378.36 g/mol. Its IUPAC name is 4-[4-cyano-7-(2-fluoro-3-methylphenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-cyano-7-(2-fluoro-3-methylphenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoic acid
PubChem CID167492175
Molecular FormulaC21H15FN2O4
Molecular Weight378.36 g/mol
Exact Mass378.10
IUPAC Name4-[4-cyano-7-(2-fluoro-3-methylphenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoic acid
SMILESCc1cccc(-c2ccc3c(C#N)c(O)c(C(=O)CCC(=O)O)nc3c2)c1F
InChIInChI=1S/C21H15FN2O4/c1-11-3-2-4-13(19(11)22)12-5-6-14-15(10-23)21(28)20(24-16(14)9-12)17(25)7-8-18(26)27/h2-6,9,28H,7-8H2,1H3,(H,26,27)
InChIKeyIEXXZLSWAKMVDA-UHFFFAOYSA-N
XLogP3.97
TPSA111.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-7-(2-fluoro-3-methylphenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-cyano-7-(2-fluoro-3-methylphenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoic acid (CID 167492175) is 4-[4-cyano-7-(2-fluoro-3-methylphenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-cyano-7-(2-fluoro-3-methylphenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-cyano-7-(2-fluoro-3-methylphenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoic acid is Cc1cccc(-c2ccc3c(C#N)c(O)c(C(=O)CCC(=O)O)nc3c2)c1F.
What is the InChIKey of 4-[4-cyano-7-(2-fluoro-3-methylphenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoic acid?
The InChIKey is IEXXZLSWAKMVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O4/c1-11-3-2-4-13(19(11)22)12-5-6-14-15(10-23)21(28)20(24-16(14)9-12)17(25)7-8-18(26)27/h2-6,9,28H,7-8H2,1H3,(H,26,27).
What are the key properties of 4-[4-cyano-7-(2-fluoro-3-methylphenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoic acid?
4-[4-cyano-7-(2-fluoro-3-methylphenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoic acid has a molecular weight of 378.36 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-7-(2-fluoro-3-methylphenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 167492175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).