1-phenyl-2-(2,4,5-trichlorophenoxy)butan-1-one

C16H13Cl3O2 — CID 63567597

IUPAC1-phenyl-2-(2,4,5-trichlorophenoxy)butan-1-one
SMILESCCC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)c1ccccc1
InChIInChI=1S/C16H13Cl3O2/c1-2-14(16(20)10-6-4-3-5-7-10)21-15-9-12(18)11(17)8-13(15)19/h3-9,14H,2H2,1H3
InChIKeySMTAULIBQDBVMF-UHFFFAOYSA-N
MW343.64 g/mol
LogP5.69
Rot. Bonds5

About 1-phenyl-2-(2,4,5-trichlorophenoxy)butan-1-one

1-phenyl-2-(2,4,5-trichlorophenoxy)butan-1-one (PubChem CID 63567597) has the molecular formula C16H13Cl3O2 and a molecular weight of 343.64 g/mol. Its IUPAC name is 1-phenyl-2-(2,4,5-trichlorophenoxy)butan-1-one.

Molecular Properties

Compound Name1-phenyl-2-(2,4,5-trichlorophenoxy)butan-1-one
PubChem CID63567597
Molecular FormulaC16H13Cl3O2
Molecular Weight343.64 g/mol
Exact Mass342.00
IUPAC Name1-phenyl-2-(2,4,5-trichlorophenoxy)butan-1-one
SMILESCCC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)c1ccccc1
InChIInChI=1S/C16H13Cl3O2/c1-2-14(16(20)10-6-4-3-5-7-10)21-15-9-12(18)11(17)8-13(15)19/h3-9,14H,2H2,1H3
InChIKeySMTAULIBQDBVMF-UHFFFAOYSA-N
XLogP5.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.64
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-5-methylphenoxy)-1-phenylbutan-1-one
CID 62031979
2-(2-bromo-4-chlorophenoxy)-1-phenylbutan-1-one
CID 63566899
2-(3,4-dimethylphenoxy)-1-phenylbutan-1-one
CID 43799872
2-(2-chlorophenoxy)butanoyl chloride
CID 13239462
2-(4-ethoxyphenoxy)-1-phenylbutan-1-one
CID 43799769
(2R)-2-(2-chlorophenoxy)-N-(2,4,5-trichlorophenyl)butanamide
CID 28573433
(2S)-2-(2-chlorophenoxy)-N-(2,4,5-trichlorophenyl)butanamide
CID 28573436
(1-oxo-1-phenylbutan-2-yl) benzoate
CID 102496399
ethyl 2-(2,4,5-trichlorophenoxy)pentanoate
CID 83038818
(2R)-2-(2-chlorophenoxy)butanoate
CID 7022542
(2S)-2-(2-chlorophenoxy)butanoate
CID 7268784
2-(2-chloro-4-fluorophenoxy)-1-pyrimidin-5-ylbutan-1-one
CID 86153931

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(2,4,5-trichlorophenoxy)butan-1-one?
The IUPAC name of 1-phenyl-2-(2,4,5-trichlorophenoxy)butan-1-one (CID 63567597) is 1-phenyl-2-(2,4,5-trichlorophenoxy)butan-1-one.
What is the SMILES notation for 1-phenyl-2-(2,4,5-trichlorophenoxy)butan-1-one?
The canonical SMILES for 1-phenyl-2-(2,4,5-trichlorophenoxy)butan-1-one is CCC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)c1ccccc1.
What is the InChIKey of 1-phenyl-2-(2,4,5-trichlorophenoxy)butan-1-one?
The InChIKey is SMTAULIBQDBVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3O2/c1-2-14(16(20)10-6-4-3-5-7-10)21-15-9-12(18)11(17)8-13(15)19/h3-9,14H,2H2,1H3.
What are the key properties of 1-phenyl-2-(2,4,5-trichlorophenoxy)butan-1-one?
1-phenyl-2-(2,4,5-trichlorophenoxy)butan-1-one has a molecular weight of 343.64 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(2,4,5-trichlorophenoxy)butan-1-one is sourced from PubChem (CID 63567597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).