4,4,4-trichloro-1-(4-quinolin-4-ylphenyl)butan-1-one

C19H14Cl3NO — CID 175348866

IUPAC4,4,4-trichloro-1-(4-quinolin-4-ylphenyl)butan-1-one
SMILESO=C(CCC(Cl)(Cl)Cl)c1ccc(-c2ccnc3ccccc23)cc1
InChIInChI=1S/C19H14Cl3NO/c20-19(21,22)11-9-18(24)14-7-5-13(6-8-14)15-10-12-23-17-4-2-1-3-16(15)17/h1-8,10,12H,9,11H2
InChIKeyRERRDTOJAJRTEH-UHFFFAOYSA-N
MW378.69 g/mol
LogP6.23
Rot. Bonds4

About 4,4,4-trichloro-1-(4-quinolin-4-ylphenyl)butan-1-one

4,4,4-trichloro-1-(4-quinolin-4-ylphenyl)butan-1-one (PubChem CID 175348866) has the molecular formula C19H14Cl3NO and a molecular weight of 378.69 g/mol. Its IUPAC name is 4,4,4-trichloro-1-(4-quinolin-4-ylphenyl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trichloro-1-(4-quinolin-4-ylphenyl)butan-1-one
PubChem CID175348866
Molecular FormulaC19H14Cl3NO
Molecular Weight378.69 g/mol
Exact Mass377.01
IUPAC Name4,4,4-trichloro-1-(4-quinolin-4-ylphenyl)butan-1-one
SMILESO=C(CCC(Cl)(Cl)Cl)c1ccc(-c2ccnc3ccccc23)cc1
InChIInChI=1S/C19H14Cl3NO/c20-19(21,22)11-9-18(24)14-7-5-13(6-8-14)15-10-12-23-17-4-2-1-3-16(15)17/h1-8,10,12H,9,11H2
InChIKeyRERRDTOJAJRTEH-UHFFFAOYSA-N
XLogP6.23
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.69
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methyl-4-quinolin-4-ylphenyl)ethanone
CID 142581738
cyclopenta[d][1]benzazepine
CID 90914140
2-(4-quinolin-4-ylphenyl)ethanamine
CID 110282335
1-(4-iodophenyl)-2-quinolin-4-ylethanone
CID 114979738
N-methyl-4-quinolin-5-ylbenzamide
CID 119066467
4-pyrimidin-2-ylquinoline
CID 123157198
4-naphthalen-2-ylquinoline
CID 14173372
4-naphthalen-1-ylbenzoic acid
CID 2760151
4-[6-(pyrrolidine-1-carbonyl)quinolin-4-yl]benzoic acid
CID 142527633
4-methyl-3-quinolin-4-ylbenzamide
CID 166389470
5-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]quinoline
CID 122416200
N,N-dimethyl-2-(4-quinolin-5-ylphenyl)acetamide
CID 119074954

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trichloro-1-(4-quinolin-4-ylphenyl)butan-1-one?
The IUPAC name of 4,4,4-trichloro-1-(4-quinolin-4-ylphenyl)butan-1-one (CID 175348866) is 4,4,4-trichloro-1-(4-quinolin-4-ylphenyl)butan-1-one.
What is the SMILES notation for 4,4,4-trichloro-1-(4-quinolin-4-ylphenyl)butan-1-one?
The canonical SMILES for 4,4,4-trichloro-1-(4-quinolin-4-ylphenyl)butan-1-one is O=C(CCC(Cl)(Cl)Cl)c1ccc(-c2ccnc3ccccc23)cc1.
What is the InChIKey of 4,4,4-trichloro-1-(4-quinolin-4-ylphenyl)butan-1-one?
The InChIKey is RERRDTOJAJRTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl3NO/c20-19(21,22)11-9-18(24)14-7-5-13(6-8-14)15-10-12-23-17-4-2-1-3-16(15)17/h1-8,10,12H,9,11H2.
What are the key properties of 4,4,4-trichloro-1-(4-quinolin-4-ylphenyl)butan-1-one?
4,4,4-trichloro-1-(4-quinolin-4-ylphenyl)butan-1-one has a molecular weight of 378.69 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trichloro-1-(4-quinolin-4-ylphenyl)butan-1-one is sourced from PubChem (CID 175348866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).