6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one

C26H24FNO3 — CID 71046539

IUPAC6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCc1ccc2nc(C3CC3)c(/C=C/C3CC(O)CC(=O)O3)c(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C26H24FNO3/c1-15-2-11-23-22(12-15)25(16-5-7-18(27)8-6-16)21(26(28-23)17-3-4-17)10-9-20-13-19(29)14-24(30)31-20/h2,5-12,17,19-20,29H,3-4,13-14H2,1H3/b10-9+
InChIKeyARJHBFCHXWDOSD-MDZDMXLPSA-N
MW417.48 g/mol
LogP5.31
Rot. Bonds4

About 6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one

6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 71046539) has the molecular formula C26H24FNO3 and a molecular weight of 417.48 g/mol. Its IUPAC name is 6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID71046539
Molecular FormulaC26H24FNO3
Molecular Weight417.48 g/mol
Exact Mass417.17
IUPAC Name6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCc1ccc2nc(C3CC3)c(/C=C/C3CC(O)CC(=O)O3)c(-c3ccc(F)cc3)c2c1
InChIInChI=1S/C26H24FNO3/c1-15-2-11-23-22(12-15)25(16-5-7-18(27)8-6-16)21(26(28-23)17-3-4-17)10-9-20-13-19(29)14-24(30)31-20/h2,5-12,17,19-20,29H,3-4,13-14H2,1H3/b10-9+
InChIKeyARJHBFCHXWDOSD-MDZDMXLPSA-N
XLogP5.31
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.48
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of 6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one (CID 71046539) is 6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for 6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for 6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one is Cc1ccc2nc(C3CC3)c(/C=C/C3CC(O)CC(=O)O3)c(-c3ccc(F)cc3)c2c1.
What is the InChIKey of 6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is ARJHBFCHXWDOSD-MDZDMXLPSA-N. The full InChI is InChI=1S/C26H24FNO3/c1-15-2-11-23-22(12-15)25(16-5-7-18(27)8-6-16)21(26(28-23)17-3-4-17)10-9-20-13-19(29)14-24(30)31-20/h2,5-12,17,19-20,29H,3-4,13-14H2,1H3/b10-9+.
What are the key properties of 6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 417.48 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-6-methylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 71046539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).