1-(4-chlorophenoxy)-3-(1,3-dioxan-2-yl)-3-methylbutan-2-one

C15H19ClO4 — CID 13269986

IUPAC1-(4-chlorophenoxy)-3-(1,3-dioxan-2-yl)-3-methylbutan-2-one
SMILESCC(C)(C(=O)COc1ccc(Cl)cc1)C1OCCCO1
InChIInChI=1S/C15H19ClO4/c1-15(2,14-18-8-3-9-19-14)13(17)10-20-12-6-4-11(16)5-7-12/h4-7,14H,3,8-10H2,1-2H3
InChIKeyAENTYRHQCOBIQD-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.08
Rot. Bonds5

About 1-(4-chlorophenoxy)-3-(1,3-dioxan-2-yl)-3-methylbutan-2-one

1-(4-chlorophenoxy)-3-(1,3-dioxan-2-yl)-3-methylbutan-2-one (PubChem CID 13269986) has the molecular formula C15H19ClO4 and a molecular weight of 298.77 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-3-(1,3-dioxan-2-yl)-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-3-(1,3-dioxan-2-yl)-3-methylbutan-2-one
PubChem CID13269986
Molecular FormulaC15H19ClO4
Molecular Weight298.77 g/mol
Exact Mass298.10
IUPAC Name1-(4-chlorophenoxy)-3-(1,3-dioxan-2-yl)-3-methylbutan-2-one
SMILESCC(C)(C(=O)COc1ccc(Cl)cc1)C1OCCCO1
InChIInChI=1S/C15H19ClO4/c1-15(2,14-18-8-3-9-19-14)13(17)10-20-12-6-4-11(16)5-7-12/h4-7,14H,3,8-10H2,1-2H3
InChIKeyAENTYRHQCOBIQD-UHFFFAOYSA-N
XLogP3.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-chlorophenoxy)-2-methyl-3-oxobutan-2-yl]phosphonic acid
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1-(4-chlorophenoxy)-3-methyl-3-(trifluoromethylsulfanyl)butan-2-one
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(2R)-N'-[2-(4-chlorophenoxy)acetyl]oxolane-2-carbohydrazide
CID 40562072
2-(4-chlorophenoxy)-N-[[(2R,3R)-2-propan-2-yloxan-3-yl]methyl]acetamide
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2-(4-chlorophenoxy)-1-(2,4,4-trimethyl-1,3-oxazolidin-3-yl)ethanone
CID 110740805
2-(4-chlorophenoxy)-1-(2-methylmorpholin-4-yl)ethanone
CID 52985807
5-(4-chlorophenoxy)-1-(4-fluorophenoxy)-3,3-dimethylpentan-2-one
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1-(4-chlorophenoxy)-4-cyclopentylbutan-2-one
CID 114192959
2-(4-chlorophenoxy)-N-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]acetamide
CID 9295205
2-(4-chlorophenoxy)-N-[(4-chlorophenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40850277
3-chloro-N-[2-[[2-(4-chlorophenoxy)acetyl]amino]ethyl]-2,2-dimethylpropanamide
CID 108573287

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-3-(1,3-dioxan-2-yl)-3-methylbutan-2-one?
The IUPAC name of 1-(4-chlorophenoxy)-3-(1,3-dioxan-2-yl)-3-methylbutan-2-one (CID 13269986) is 1-(4-chlorophenoxy)-3-(1,3-dioxan-2-yl)-3-methylbutan-2-one.
What is the SMILES notation for 1-(4-chlorophenoxy)-3-(1,3-dioxan-2-yl)-3-methylbutan-2-one?
The canonical SMILES for 1-(4-chlorophenoxy)-3-(1,3-dioxan-2-yl)-3-methylbutan-2-one is CC(C)(C(=O)COc1ccc(Cl)cc1)C1OCCCO1.
What is the InChIKey of 1-(4-chlorophenoxy)-3-(1,3-dioxan-2-yl)-3-methylbutan-2-one?
The InChIKey is AENTYRHQCOBIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO4/c1-15(2,14-18-8-3-9-19-14)13(17)10-20-12-6-4-11(16)5-7-12/h4-7,14H,3,8-10H2,1-2H3.
What are the key properties of 1-(4-chlorophenoxy)-3-(1,3-dioxan-2-yl)-3-methylbutan-2-one?
1-(4-chlorophenoxy)-3-(1,3-dioxan-2-yl)-3-methylbutan-2-one has a molecular weight of 298.77 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-3-(1,3-dioxan-2-yl)-3-methylbutan-2-one is sourced from PubChem (CID 13269986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).