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

C23H19ClFNO3 — CID 70414341

IUPAC6-[2-[6-chloro-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCc1nc2ccc(Cl)cc2c(-c2ccc(F)cc2)c1C=CC1CC(O)CC(=O)O1
InChIInChI=1S/C23H19ClFNO3/c1-13-19(8-7-18-11-17(27)12-22(28)29-18)23(14-2-5-16(25)6-3-14)20-10-15(24)4-9-21(20)26-13/h2-10,17-18,27H,11-12H2,1H3
InChIKeyWRMOSELMQIYDOA-UHFFFAOYSA-N
MW411.86 g/mol
LogP5.08
Rot. Bonds3

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

6-[2-[6-chloro-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 70414341) has the molecular formula C23H19ClFNO3 and a molecular weight of 411.86 g/mol. Its IUPAC name is 6-[2-[6-chloro-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name6-[2-[6-chloro-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID70414341
Molecular FormulaC23H19ClFNO3
Molecular Weight411.86 g/mol
Exact Mass411.10
IUPAC Name6-[2-[6-chloro-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCc1nc2ccc(Cl)cc2c(-c2ccc(F)cc2)c1C=CC1CC(O)CC(=O)O1
InChIInChI=1S/C23H19ClFNO3/c1-13-19(8-7-18-11-17(27)12-22(28)29-18)23(14-2-5-16(25)6-3-14)20-10-15(24)4-9-21(20)26-13/h2-10,17-18,27H,11-12H2,1H3
InChIKeyWRMOSELMQIYDOA-UHFFFAOYSA-N
XLogP5.08
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.86
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[6-chloro-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of 6-[2-[6-chloro-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one (CID 70414341) is 6-[2-[6-chloro-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for 6-[2-[6-chloro-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for 6-[2-[6-chloro-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one is Cc1nc2ccc(Cl)cc2c(-c2ccc(F)cc2)c1C=CC1CC(O)CC(=O)O1.
What is the InChIKey of 6-[2-[6-chloro-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is WRMOSELMQIYDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFNO3/c1-13-19(8-7-18-11-17(27)12-22(28)29-18)23(14-2-5-16(25)6-3-14)20-10-15(24)4-9-21(20)26-13/h2-10,17-18,27H,11-12H2,1H3.
What are the key properties of 6-[2-[6-chloro-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?
6-[2-[6-chloro-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 411.86 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[6-chloro-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 70414341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).