5-(4-chlorophenoxy)-1-(4-fluorophenoxy)-3,3-dimethylpentan-2-one

C19H20ClFO3 — CID 13322877

IUPAC5-(4-chlorophenoxy)-1-(4-fluorophenoxy)-3,3-dimethylpentan-2-one
SMILESCC(C)(CCOc1ccc(Cl)cc1)C(=O)COc1ccc(F)cc1
InChIInChI=1S/C19H20ClFO3/c1-19(2,11-12-23-16-7-3-14(20)4-8-16)18(22)13-24-17-9-5-15(21)6-10-17/h3-10H,11-13H2,1-2H3
InChIKeyQHRDYXHRPZIVKE-UHFFFAOYSA-N
MW350.82 g/mol
LogP4.92
Rot. Bonds8

About 5-(4-chlorophenoxy)-1-(4-fluorophenoxy)-3,3-dimethylpentan-2-one

5-(4-chlorophenoxy)-1-(4-fluorophenoxy)-3,3-dimethylpentan-2-one (PubChem CID 13322877) has the molecular formula C19H20ClFO3 and a molecular weight of 350.82 g/mol. Its IUPAC name is 5-(4-chlorophenoxy)-1-(4-fluorophenoxy)-3,3-dimethylpentan-2-one.

Molecular Properties

Compound Name5-(4-chlorophenoxy)-1-(4-fluorophenoxy)-3,3-dimethylpentan-2-one
PubChem CID13322877
Molecular FormulaC19H20ClFO3
Molecular Weight350.82 g/mol
Exact Mass350.11
IUPAC Name5-(4-chlorophenoxy)-1-(4-fluorophenoxy)-3,3-dimethylpentan-2-one
SMILESCC(C)(CCOc1ccc(Cl)cc1)C(=O)COc1ccc(F)cc1
InChIInChI=1S/C19H20ClFO3/c1-19(2,11-12-23-16-7-3-14(20)4-8-16)18(22)13-24-17-9-5-15(21)6-10-17/h3-10H,11-13H2,1-2H3
InChIKeyQHRDYXHRPZIVKE-UHFFFAOYSA-N
XLogP4.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.82
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 94626264
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5-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)pentan-2-one
CID 13269108
[4-(4-chlorophenoxy)-2-methyl-3-oxobutan-2-yl]phosphonic acid
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3-(4-fluorophenoxy)-2,2-dimethylpropanoyl chloride
CID 82041206
4-[4-[2-(4-chlorophenyl)acetyl]phenoxy]-2,2-dimethylbutanoic acid
CID 146593972
1-chloro-4-(3-methoxy-3-methylbutoxy)benzene
CID 102974966
N-[2-(4-chlorophenyl)-2-hydroxypropyl]-2-(4-fluorophenoxy)ethanesulfonamide
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(2S)-N'-[2-(4-chlorophenoxy)acetyl]-2-(4-fluorophenoxy)propanehydrazide
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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenoxy)-1-(4-fluorophenoxy)-3,3-dimethylpentan-2-one?
The IUPAC name of 5-(4-chlorophenoxy)-1-(4-fluorophenoxy)-3,3-dimethylpentan-2-one (CID 13322877) is 5-(4-chlorophenoxy)-1-(4-fluorophenoxy)-3,3-dimethylpentan-2-one.
What is the SMILES notation for 5-(4-chlorophenoxy)-1-(4-fluorophenoxy)-3,3-dimethylpentan-2-one?
The canonical SMILES for 5-(4-chlorophenoxy)-1-(4-fluorophenoxy)-3,3-dimethylpentan-2-one is CC(C)(CCOc1ccc(Cl)cc1)C(=O)COc1ccc(F)cc1.
What is the InChIKey of 5-(4-chlorophenoxy)-1-(4-fluorophenoxy)-3,3-dimethylpentan-2-one?
The InChIKey is QHRDYXHRPZIVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFO3/c1-19(2,11-12-23-16-7-3-14(20)4-8-16)18(22)13-24-17-9-5-15(21)6-10-17/h3-10H,11-13H2,1-2H3.
What are the key properties of 5-(4-chlorophenoxy)-1-(4-fluorophenoxy)-3,3-dimethylpentan-2-one?
5-(4-chlorophenoxy)-1-(4-fluorophenoxy)-3,3-dimethylpentan-2-one has a molecular weight of 350.82 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenoxy)-1-(4-fluorophenoxy)-3,3-dimethylpentan-2-one is sourced from PubChem (CID 13322877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).