2-chloro-2-(4-chlorophenoxy)-1-(5-methyl-1,3-dioxan-5-yl)ethanone

C13H14Cl2O4 — CID 13295370

IUPAC2-chloro-2-(4-chlorophenoxy)-1-(5-methyl-1,3-dioxan-5-yl)ethanone
SMILESCC1(C(=O)C(Cl)Oc2ccc(Cl)cc2)COCOC1
InChIInChI=1S/C13H14Cl2O4/c1-13(6-17-8-18-7-13)11(16)12(15)19-10-4-2-9(14)3-5-10/h2-5,12H,6-8H2,1H3
InChIKeyBUWZBCBEPSGSCD-UHFFFAOYSA-N
MW305.16 g/mol
LogP2.86
Rot. Bonds4

About 2-chloro-2-(4-chlorophenoxy)-1-(5-methyl-1,3-dioxan-5-yl)ethanone

2-chloro-2-(4-chlorophenoxy)-1-(5-methyl-1,3-dioxan-5-yl)ethanone (PubChem CID 13295370) has the molecular formula C13H14Cl2O4 and a molecular weight of 305.16 g/mol. Its IUPAC name is 2-chloro-2-(4-chlorophenoxy)-1-(5-methyl-1,3-dioxan-5-yl)ethanone.

Molecular Properties

Compound Name2-chloro-2-(4-chlorophenoxy)-1-(5-methyl-1,3-dioxan-5-yl)ethanone
PubChem CID13295370
Molecular FormulaC13H14Cl2O4
Molecular Weight305.16 g/mol
Exact Mass304.03
IUPAC Name2-chloro-2-(4-chlorophenoxy)-1-(5-methyl-1,3-dioxan-5-yl)ethanone
SMILESCC1(C(=O)C(Cl)Oc2ccc(Cl)cc2)COCOC1
InChIInChI=1S/C13H14Cl2O4/c1-13(6-17-8-18-7-13)11(16)12(15)19-10-4-2-9(14)3-5-10/h2-5,12H,6-8H2,1H3
InChIKeyBUWZBCBEPSGSCD-UHFFFAOYSA-N
XLogP2.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-1-(4-chlorophenoxy)-3-methylbutan-2-one
CID 551336
sodium 2-chloro-2-(4-chlorophenoxy)acetate
CID 53400621
1-(5,5-dimethyl-2-phosphanyl-1,3,2-dioxaphosphinan-2-ium-2-yl)ethyl 2-(4-chlorophenoxy)propanoate
CID 123598165
1-chloro-4-(1-chloroethoxy)benzene
CID 13323363
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2R)-2-(4-chlorophenoxy)propanoate
CID 15864456
2-(4-chlorophenoxy)propanoate
CID 4556388
(4-chlorophenyl) acetate
CID 13410
(2R,3R)-2-(4-chlorophenoxy)-3-hydroxybutanoic acid
CID 131860776
4-(4-chlorophenoxy)pentan-2-one
CID 64698945
1-[2-chloro-2-(4-chlorophenoxy)acetyl]oxybutylphosphonic acid
CID 141174613
3-acetyloxy-2-(4-chlorophenoxy)propanoic acid
CID 172798358
2-(4-chlorophenoxy)-2-methyl-N-[(3-methyloxetan-3-yl)methyl]propanamide
CID 78957606

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(4-chlorophenoxy)-1-(5-methyl-1,3-dioxan-5-yl)ethanone?
The IUPAC name of 2-chloro-2-(4-chlorophenoxy)-1-(5-methyl-1,3-dioxan-5-yl)ethanone (CID 13295370) is 2-chloro-2-(4-chlorophenoxy)-1-(5-methyl-1,3-dioxan-5-yl)ethanone.
What is the SMILES notation for 2-chloro-2-(4-chlorophenoxy)-1-(5-methyl-1,3-dioxan-5-yl)ethanone?
The canonical SMILES for 2-chloro-2-(4-chlorophenoxy)-1-(5-methyl-1,3-dioxan-5-yl)ethanone is CC1(C(=O)C(Cl)Oc2ccc(Cl)cc2)COCOC1.
What is the InChIKey of 2-chloro-2-(4-chlorophenoxy)-1-(5-methyl-1,3-dioxan-5-yl)ethanone?
The InChIKey is BUWZBCBEPSGSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2O4/c1-13(6-17-8-18-7-13)11(16)12(15)19-10-4-2-9(14)3-5-10/h2-5,12H,6-8H2,1H3.
What are the key properties of 2-chloro-2-(4-chlorophenoxy)-1-(5-methyl-1,3-dioxan-5-yl)ethanone?
2-chloro-2-(4-chlorophenoxy)-1-(5-methyl-1,3-dioxan-5-yl)ethanone has a molecular weight of 305.16 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(4-chlorophenoxy)-1-(5-methyl-1,3-dioxan-5-yl)ethanone is sourced from PubChem (CID 13295370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).