1-benzyl-3-(4-ethoxybenzoyl)-6,8-difluoroquinolin-4-one

C25H19F2NO3 — CID 2134967

IUPAC1-benzyl-3-(4-ethoxybenzoyl)-6,8-difluoroquinolin-4-one
SMILESCCOc1ccc(C(=O)c2cn(Cc3ccccc3)c3c(F)cc(F)cc3c2=O)cc1
InChIInChI=1S/C25H19F2NO3/c1-2-31-19-10-8-17(9-11-19)24(29)21-15-28(14-16-6-4-3-5-7-16)23-20(25(21)30)12-18(26)13-22(23)27/h3-13,15H,2,14H2,1H3
InChIKeyUPIMUEVSXADSOE-UHFFFAOYSA-N
MW419.43 g/mol
LogP4.96
Rot. Bonds6

About 1-benzyl-3-(4-ethoxybenzoyl)-6,8-difluoroquinolin-4-one

1-benzyl-3-(4-ethoxybenzoyl)-6,8-difluoroquinolin-4-one (PubChem CID 2134967) has the molecular formula C25H19F2NO3 and a molecular weight of 419.43 g/mol. Its IUPAC name is 1-benzyl-3-(4-ethoxybenzoyl)-6,8-difluoroquinolin-4-one.

Molecular Properties

Compound Name1-benzyl-3-(4-ethoxybenzoyl)-6,8-difluoroquinolin-4-one
PubChem CID2134967
Molecular FormulaC25H19F2NO3
Molecular Weight419.43 g/mol
Exact Mass419.13
IUPAC Name1-benzyl-3-(4-ethoxybenzoyl)-6,8-difluoroquinolin-4-one
SMILESCCOc1ccc(C(=O)c2cn(Cc3ccccc3)c3c(F)cc(F)cc3c2=O)cc1
InChIInChI=1S/C25H19F2NO3/c1-2-31-19-10-8-17(9-11-19)24(29)21-15-28(14-16-6-4-3-5-7-16)23-20(25(21)30)12-18(26)13-22(23)27/h3-13,15H,2,14H2,1H3
InChIKeyUPIMUEVSXADSOE-UHFFFAOYSA-N
XLogP4.96
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-ethoxybenzoyl)-6,8-difluoroquinolin-4-one?
The IUPAC name of 1-benzyl-3-(4-ethoxybenzoyl)-6,8-difluoroquinolin-4-one (CID 2134967) is 1-benzyl-3-(4-ethoxybenzoyl)-6,8-difluoroquinolin-4-one.
What is the SMILES notation for 1-benzyl-3-(4-ethoxybenzoyl)-6,8-difluoroquinolin-4-one?
The canonical SMILES for 1-benzyl-3-(4-ethoxybenzoyl)-6,8-difluoroquinolin-4-one is CCOc1ccc(C(=O)c2cn(Cc3ccccc3)c3c(F)cc(F)cc3c2=O)cc1.
What is the InChIKey of 1-benzyl-3-(4-ethoxybenzoyl)-6,8-difluoroquinolin-4-one?
The InChIKey is UPIMUEVSXADSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2NO3/c1-2-31-19-10-8-17(9-11-19)24(29)21-15-28(14-16-6-4-3-5-7-16)23-20(25(21)30)12-18(26)13-22(23)27/h3-13,15H,2,14H2,1H3.
What are the key properties of 1-benzyl-3-(4-ethoxybenzoyl)-6,8-difluoroquinolin-4-one?
1-benzyl-3-(4-ethoxybenzoyl)-6,8-difluoroquinolin-4-one has a molecular weight of 419.43 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-ethoxybenzoyl)-6,8-difluoroquinolin-4-one is sourced from PubChem (CID 2134967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).