3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-4-hydroxy-1-prop-2-enylquinolin-2-one

C25H19ClFNO2 — CID 54721515

IUPAC3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-4-hydroxy-1-prop-2-enylquinolin-2-one
SMILESC=CCn1c(=O)c(Cc2ccc(-c3ccc(F)c(Cl)c3)cc2)c(O)c2ccccc21
InChIInChI=1S/C25H19ClFNO2/c1-2-13-28-23-6-4-3-5-19(23)24(29)20(25(28)30)14-16-7-9-17(10-8-16)18-11-12-22(27)21(26)15-18/h2-12,15,29H,1,13-14H2
InChIKeyKICMMAYFJFDGEY-UHFFFAOYSA-N
MW419.88 g/mol
LogP5.94
Rot. Bonds5

About 3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-4-hydroxy-1-prop-2-enylquinolin-2-one

3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-4-hydroxy-1-prop-2-enylquinolin-2-one (PubChem CID 54721515) has the molecular formula C25H19ClFNO2 and a molecular weight of 419.88 g/mol. Its IUPAC name is 3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-4-hydroxy-1-prop-2-enylquinolin-2-one.

Molecular Properties

Compound Name3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-4-hydroxy-1-prop-2-enylquinolin-2-one
PubChem CID54721515
Molecular FormulaC25H19ClFNO2
Molecular Weight419.88 g/mol
Exact Mass419.11
IUPAC Name3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-4-hydroxy-1-prop-2-enylquinolin-2-one
SMILESC=CCn1c(=O)c(Cc2ccc(-c3ccc(F)c(Cl)c3)cc2)c(O)c2ccccc21
InChIInChI=1S/C25H19ClFNO2/c1-2-13-28-23-6-4-3-5-19(23)24(29)20(25(28)30)14-16-7-9-17(10-8-16)18-11-12-22(27)21(26)15-18/h2-12,15,29H,1,13-14H2
InChIKeyKICMMAYFJFDGEY-UHFFFAOYSA-N
XLogP5.94
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.88
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-4-hydroxy-1-prop-2-enylquinolin-2-one?
The IUPAC name of 3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-4-hydroxy-1-prop-2-enylquinolin-2-one (CID 54721515) is 3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-4-hydroxy-1-prop-2-enylquinolin-2-one.
What is the SMILES notation for 3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-4-hydroxy-1-prop-2-enylquinolin-2-one?
The canonical SMILES for 3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-4-hydroxy-1-prop-2-enylquinolin-2-one is C=CCn1c(=O)c(Cc2ccc(-c3ccc(F)c(Cl)c3)cc2)c(O)c2ccccc21.
What is the InChIKey of 3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-4-hydroxy-1-prop-2-enylquinolin-2-one?
The InChIKey is KICMMAYFJFDGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFNO2/c1-2-13-28-23-6-4-3-5-19(23)24(29)20(25(28)30)14-16-7-9-17(10-8-16)18-11-12-22(27)21(26)15-18/h2-12,15,29H,1,13-14H2.
What are the key properties of 3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-4-hydroxy-1-prop-2-enylquinolin-2-one?
3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-4-hydroxy-1-prop-2-enylquinolin-2-one has a molecular weight of 419.88 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-chloro-4-fluorophenyl)phenyl]methyl]-4-hydroxy-1-prop-2-enylquinolin-2-one is sourced from PubChem (CID 54721515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).