4-(3-chloro-4-fluorophenyl)-2-methyl-4,6,7,8-tetrahydro-3H-quinolin-5-one

C16H15ClFNO — CID 54018294

IUPAC4-(3-chloro-4-fluorophenyl)-2-methyl-4,6,7,8-tetrahydro-3H-quinolin-5-one
SMILESCC1=NC2=C(C(=O)CCC2)C(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C16H15ClFNO/c1-9-7-11(10-5-6-13(18)12(17)8-10)16-14(19-9)3-2-4-15(16)20/h5-6,8,11H,2-4,7H2,1H3
InChIKeyKXDOBEDHBHCIRG-UHFFFAOYSA-N
MW291.75 g/mol
LogP4.43
Rot. Bonds1

About 4-(3-chloro-4-fluorophenyl)-2-methyl-4,6,7,8-tetrahydro-3H-quinolin-5-one

4-(3-chloro-4-fluorophenyl)-2-methyl-4,6,7,8-tetrahydro-3H-quinolin-5-one (PubChem CID 54018294) has the molecular formula C16H15ClFNO and a molecular weight of 291.75 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-2-methyl-4,6,7,8-tetrahydro-3H-quinolin-5-one.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-2-methyl-4,6,7,8-tetrahydro-3H-quinolin-5-one
PubChem CID54018294
Molecular FormulaC16H15ClFNO
Molecular Weight291.75 g/mol
Exact Mass291.08
IUPAC Name4-(3-chloro-4-fluorophenyl)-2-methyl-4,6,7,8-tetrahydro-3H-quinolin-5-one
SMILESCC1=NC2=C(C(=O)CCC2)C(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C16H15ClFNO/c1-9-7-11(10-5-6-13(18)12(17)8-10)16-14(19-9)3-2-4-15(16)20/h5-6,8,11H,2-4,7H2,1H3
InChIKeyKXDOBEDHBHCIRG-UHFFFAOYSA-N
XLogP4.43
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.75
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-2-methyl-4,6,7,8-tetrahydro-3H-quinolin-5-one?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-2-methyl-4,6,7,8-tetrahydro-3H-quinolin-5-one (CID 54018294) is 4-(3-chloro-4-fluorophenyl)-2-methyl-4,6,7,8-tetrahydro-3H-quinolin-5-one.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-2-methyl-4,6,7,8-tetrahydro-3H-quinolin-5-one?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-2-methyl-4,6,7,8-tetrahydro-3H-quinolin-5-one is CC1=NC2=C(C(=O)CCC2)C(c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-2-methyl-4,6,7,8-tetrahydro-3H-quinolin-5-one?
The InChIKey is KXDOBEDHBHCIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO/c1-9-7-11(10-5-6-13(18)12(17)8-10)16-14(19-9)3-2-4-15(16)20/h5-6,8,11H,2-4,7H2,1H3.
What are the key properties of 4-(3-chloro-4-fluorophenyl)-2-methyl-4,6,7,8-tetrahydro-3H-quinolin-5-one?
4-(3-chloro-4-fluorophenyl)-2-methyl-4,6,7,8-tetrahydro-3H-quinolin-5-one has a molecular weight of 291.75 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-2-methyl-4,6,7,8-tetrahydro-3H-quinolin-5-one is sourced from PubChem (CID 54018294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).