3-[4-(3-chlorophenoxy)phenyl]-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one;3-[4-(3-fluorophenoxy)phenyl]-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one

C44H40ClFN2O4 — CID 158599165

IUPAC3-[4-(3-chlorophenoxy)phenyl]-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one;3-[4-(3-fluorophenoxy)phenyl]-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one
SMILESCc1[nH]c2c(c(=O)c1-c1ccc(Oc3cccc(Cl)c3)cc1)CCCC2.Cc1[nH]c2c(c(=O)c1-c1ccc(Oc3cccc(F)c3)cc1)CCCC2
InChIInChI=1S/C22H20ClNO2.C22H20FNO2/c2*1-14-21(22(25)19-7-2-3-8-20(19)24-14)15-9-11-17(12-10-15)26-18-6-4-5-16(23)13-18/h2*4-6,9-13H,2-3,7-8H2,1H3,(H,24,25)
InChIKeyHVKJUOCMNSIUEK-UHFFFAOYSA-N
MW715.27 g/mol
LogP10.84
Rot. Bonds6

About 3-[4-(3-chlorophenoxy)phenyl]-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one;3-[4-(3-fluorophenoxy)phenyl]-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one

3-[4-(3-chlorophenoxy)phenyl]-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one;3-[4-(3-fluorophenoxy)phenyl]-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one (PubChem CID 158599165) has the molecular formula C44H40ClFN2O4 and a molecular weight of 715.27 g/mol. Its IUPAC name is 3-[4-(3-chlorophenoxy)phenyl]-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one;3-[4-(3-fluorophenoxy)phenyl]-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one.

Molecular Properties

Compound Name3-[4-(3-chlorophenoxy)phenyl]-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one;3-[4-(3-fluorophenoxy)phenyl]-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one
PubChem CID158599165
Molecular FormulaC44H40ClFN2O4
Molecular Weight715.27 g/mol
Exact Mass714.27
IUPAC Name3-[4-(3-chlorophenoxy)phenyl]-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one;3-[4-(3-fluorophenoxy)phenyl]-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one
SMILESCc1[nH]c2c(c(=O)c1-c1ccc(Oc3cccc(Cl)c3)cc1)CCCC2.Cc1[nH]c2c(c(=O)c1-c1ccc(Oc3cccc(F)c3)cc1)CCCC2
InChIInChI=1S/C22H20ClNO2.C22H20FNO2/c2*1-14-21(22(25)19-7-2-3-8-20(19)24-14)15-9-11-17(12-10-15)26-18-6-4-5-16(23)13-18/h2*4-6,9-13H,2-3,7-8H2,1H3,(H,24,25)
InChIKeyHVKJUOCMNSIUEK-UHFFFAOYSA-N
XLogP10.84
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.27
LogP ≤ 510.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[4-(3-chlorophenoxy)phenyl]-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one;3-[4-(3-fluorophenoxy)phenyl]-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chlorophenoxy)phenyl]-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one;3-[4-(3-fluorophenoxy)phenyl]-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one?
The IUPAC name of 3-[4-(3-chlorophenoxy)phenyl]-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one;3-[4-(3-fluorophenoxy)phenyl]-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one (CID 158599165) is 3-[4-(3-chlorophenoxy)phenyl]-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one;3-[4-(3-fluorophenoxy)phenyl]-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one.
What is the SMILES notation for 3-[4-(3-chlorophenoxy)phenyl]-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one;3-[4-(3-fluorophenoxy)phenyl]-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one?
The canonical SMILES for 3-[4-(3-chlorophenoxy)phenyl]-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one;3-[4-(3-fluorophenoxy)phenyl]-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one is Cc1[nH]c2c(c(=O)c1-c1ccc(Oc3cccc(Cl)c3)cc1)CCCC2.Cc1[nH]c2c(c(=O)c1-c1ccc(Oc3cccc(F)c3)cc1)CCCC2.
What is the InChIKey of 3-[4-(3-chlorophenoxy)phenyl]-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one;3-[4-(3-fluorophenoxy)phenyl]-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one?
The InChIKey is HVKJUOCMNSIUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO2.C22H20FNO2/c2*1-14-21(22(25)19-7-2-3-8-20(19)24-14)15-9-11-17(12-10-15)26-18-6-4-5-16(23)13-18/h2*4-6,9-13H,2-3,7-8H2,1H3,(H,24,25).
What are the key properties of 3-[4-(3-chlorophenoxy)phenyl]-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one;3-[4-(3-fluorophenoxy)phenyl]-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one?
3-[4-(3-chlorophenoxy)phenyl]-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one;3-[4-(3-fluorophenoxy)phenyl]-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one has a molecular weight of 715.27 g/mol, XLogP of 10.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chlorophenoxy)phenyl]-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one;3-[4-(3-fluorophenoxy)phenyl]-2-methyl-5,6,7,8-tetrahydro-1H-quinolin-4-one is sourced from PubChem (CID 158599165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).