4-(2-chloro-5-methylphenoxy)-1-(4-fluorophenyl)butan-1-one

C17H16ClFO2 — CID 60642957

IUPAC4-(2-chloro-5-methylphenoxy)-1-(4-fluorophenyl)butan-1-one
SMILESCc1ccc(Cl)c(OCCCC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C17H16ClFO2/c1-12-4-9-15(18)17(11-12)21-10-2-3-16(20)13-5-7-14(19)8-6-13/h4-9,11H,2-3,10H2,1H3
InChIKeyXJHDBTPIZGMYQW-UHFFFAOYSA-N
MW306.76 g/mol
LogP4.83
Rot. Bonds6

About 4-(2-chloro-5-methylphenoxy)-1-(4-fluorophenyl)butan-1-one

4-(2-chloro-5-methylphenoxy)-1-(4-fluorophenyl)butan-1-one (PubChem CID 60642957) has the molecular formula C17H16ClFO2 and a molecular weight of 306.76 g/mol. Its IUPAC name is 4-(2-chloro-5-methylphenoxy)-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-(2-chloro-5-methylphenoxy)-1-(4-fluorophenyl)butan-1-one
PubChem CID60642957
Molecular FormulaC17H16ClFO2
Molecular Weight306.76 g/mol
Exact Mass306.08
IUPAC Name4-(2-chloro-5-methylphenoxy)-1-(4-fluorophenyl)butan-1-one
SMILESCc1ccc(Cl)c(OCCCC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C17H16ClFO2/c1-12-4-9-15(18)17(11-12)21-10-2-3-16(20)13-5-7-14(19)8-6-13/h4-9,11H,2-3,10H2,1H3
InChIKeyXJHDBTPIZGMYQW-UHFFFAOYSA-N
XLogP4.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.76
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-fluoro-5-methylphenoxy)-1-(4-fluorophenyl)propan-1-one
CID 64853662
3-(2,5-dichlorophenoxy)-1-(4-fluorophenyl)propan-1-one
CID 62028936
2-(2-chloro-4-methylphenoxy)-1-(4-fluorophenyl)ethanone
CID 62671843
7-(2-chloro-5-methylphenoxy)heptanoic acid
CID 39369862
1-(2-chloro-5-methylphenoxy)-4-methylpentan-3-one
CID 92931877
[4-(4-fluorophenyl)-4-oxobutyl] 2-hydroxy-4-methylbenzoate
CID 7568336
5-(2-chloro-5-methylphenoxy)pentanehydrazide
CID 63576775
3-(2-chloro-5-methylphenoxy)-1-cyclopropylpropan-1-one
CID 92931184
3-(3,5-dimethylphenoxy)-1-(4-fluorophenyl)propan-1-one
CID 43793611
2-(2-chloro-5-methylphenoxy)-1-(4-fluorophenyl)ethanol
CID 112813692
3-(4-chloro-3-ethylphenoxy)-1-(4-fluorophenyl)propan-1-one
CID 63567261
2-(2-chloro-5-methylphenoxy)-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 112775473

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methylphenoxy)-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 4-(2-chloro-5-methylphenoxy)-1-(4-fluorophenyl)butan-1-one (CID 60642957) is 4-(2-chloro-5-methylphenoxy)-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-(2-chloro-5-methylphenoxy)-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-(2-chloro-5-methylphenoxy)-1-(4-fluorophenyl)butan-1-one is Cc1ccc(Cl)c(OCCCC(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 4-(2-chloro-5-methylphenoxy)-1-(4-fluorophenyl)butan-1-one?
The InChIKey is XJHDBTPIZGMYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFO2/c1-12-4-9-15(18)17(11-12)21-10-2-3-16(20)13-5-7-14(19)8-6-13/h4-9,11H,2-3,10H2,1H3.
What are the key properties of 4-(2-chloro-5-methylphenoxy)-1-(4-fluorophenyl)butan-1-one?
4-(2-chloro-5-methylphenoxy)-1-(4-fluorophenyl)butan-1-one has a molecular weight of 306.76 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-methylphenoxy)-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 60642957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).