3,6,8-trichloro-1,3-dimethyl-4-phenyl-4H-quinolin-2-one

C17H14Cl3NO — CID 146162353

IUPAC3,6,8-trichloro-1,3-dimethyl-4-phenyl-4H-quinolin-2-one
SMILESCN1C(=O)C(C)(Cl)C(c2ccccc2)c2cc(Cl)cc(Cl)c21
InChIInChI=1S/C17H14Cl3NO/c1-17(20)14(10-6-4-3-5-7-10)12-8-11(18)9-13(19)15(12)21(2)16(17)22/h3-9,14H,1-2H3
InChIKeyAFBFRBHGRLUYRY-UHFFFAOYSA-N
MW354.66 g/mol
LogP5.10
Rot. Bonds1

About 3,6,8-trichloro-1,3-dimethyl-4-phenyl-4H-quinolin-2-one

3,6,8-trichloro-1,3-dimethyl-4-phenyl-4H-quinolin-2-one (PubChem CID 146162353) has the molecular formula C17H14Cl3NO and a molecular weight of 354.66 g/mol. Its IUPAC name is 3,6,8-trichloro-1,3-dimethyl-4-phenyl-4H-quinolin-2-one.

Molecular Properties

Compound Name3,6,8-trichloro-1,3-dimethyl-4-phenyl-4H-quinolin-2-one
PubChem CID146162353
Molecular FormulaC17H14Cl3NO
Molecular Weight354.66 g/mol
Exact Mass353.01
IUPAC Name3,6,8-trichloro-1,3-dimethyl-4-phenyl-4H-quinolin-2-one
SMILESCN1C(=O)C(C)(Cl)C(c2ccccc2)c2cc(Cl)cc(Cl)c21
InChIInChI=1S/C17H14Cl3NO/c1-17(20)14(10-6-4-3-5-7-10)12-8-11(18)9-13(19)15(12)21(2)16(17)22/h3-9,14H,1-2H3
InChIKeyAFBFRBHGRLUYRY-UHFFFAOYSA-N
XLogP5.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.66
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6,8-trichloro-1,3-dimethyl-4-phenyl-4H-quinolin-2-one?
The IUPAC name of 3,6,8-trichloro-1,3-dimethyl-4-phenyl-4H-quinolin-2-one (CID 146162353) is 3,6,8-trichloro-1,3-dimethyl-4-phenyl-4H-quinolin-2-one.
What is the SMILES notation for 3,6,8-trichloro-1,3-dimethyl-4-phenyl-4H-quinolin-2-one?
The canonical SMILES for 3,6,8-trichloro-1,3-dimethyl-4-phenyl-4H-quinolin-2-one is CN1C(=O)C(C)(Cl)C(c2ccccc2)c2cc(Cl)cc(Cl)c21.
What is the InChIKey of 3,6,8-trichloro-1,3-dimethyl-4-phenyl-4H-quinolin-2-one?
The InChIKey is AFBFRBHGRLUYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl3NO/c1-17(20)14(10-6-4-3-5-7-10)12-8-11(18)9-13(19)15(12)21(2)16(17)22/h3-9,14H,1-2H3.
What are the key properties of 3,6,8-trichloro-1,3-dimethyl-4-phenyl-4H-quinolin-2-one?
3,6,8-trichloro-1,3-dimethyl-4-phenyl-4H-quinolin-2-one has a molecular weight of 354.66 g/mol, XLogP of 5.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,8-trichloro-1,3-dimethyl-4-phenyl-4H-quinolin-2-one is sourced from PubChem (CID 146162353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).