[2-[2-(4-methylphenyl)-2-oxoethoxy]-1,3-dioxan-5-yl] 4-methylbenzoate

C21H22O6 — CID 144724315

IUPAC[2-[2-(4-methylphenyl)-2-oxoethoxy]-1,3-dioxan-5-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)COC2OCC(OC(=O)c3ccc(C)cc3)CO2)cc1
InChIInChI=1S/C21H22O6/c1-14-3-7-16(8-4-14)19(22)13-26-21-24-11-18(12-25-21)27-20(23)17-9-5-15(2)6-10-17/h3-10,18,21H,11-13H2,1-2H3
InChIKeyLAAFJPPUWDYRDG-UHFFFAOYSA-N
MW370.40 g/mol
LogP3.06
Rot. Bonds6

About [2-[2-(4-methylphenyl)-2-oxoethoxy]-1,3-dioxan-5-yl] 4-methylbenzoate

[2-[2-(4-methylphenyl)-2-oxoethoxy]-1,3-dioxan-5-yl] 4-methylbenzoate (PubChem CID 144724315) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is [2-[2-(4-methylphenyl)-2-oxoethoxy]-1,3-dioxan-5-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-[2-(4-methylphenyl)-2-oxoethoxy]-1,3-dioxan-5-yl] 4-methylbenzoate
PubChem CID144724315
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name[2-[2-(4-methylphenyl)-2-oxoethoxy]-1,3-dioxan-5-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)COC2OCC(OC(=O)c3ccc(C)cc3)CO2)cc1
InChIInChI=1S/C21H22O6/c1-14-3-7-16(8-4-14)19(22)13-26-21-24-11-18(12-25-21)27-20(23)17-9-5-15(2)6-10-17/h3-10,18,21H,11-13H2,1-2H3
InChIKeyLAAFJPPUWDYRDG-UHFFFAOYSA-N
XLogP3.06
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methylbenzoyl)oxy-1,3-dioxan-5-yl] 4-methylbenzoate
CID 144724305
1-(4-methylphenyl)-2-(oxolan-3-yloxy)ethanone
CID 63556467
[(3R,3aR,6R,6aR)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 59330491
[(3R,6R)-6-(4-methylbenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzoate
CID 118553452
[(3S,3aR,6R,6aR)-3-[(4-methylphenoxy)methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzoate
CID 59129921
(2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) 4-methylbenzoate
CID 22910957
[(2R,4aR,7R,8aS)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] 4-methylbenzoate
CID 96925827
(4-methylbenzoyl)oxy-[[5-[(4-methylbenzoyl)oxymercuriomethyl]-1,4-dioxan-2-yl]methyl]mercury
CID 16683666
2-(4-acetylphenoxy)-1-(4-methylphenyl)ethanone
CID 60625443
[(3S)-1,1-dioxothiolan-3-yl] 4-methylbenzoate
CID 40530092
[(3S)-1-methylpiperidin-1-ium-3-yl] 4-methylbenzoate
CID 7279508
1-(4-ethoxyphenyl)-2-(oxetan-3-yloxy)ethanone
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Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylphenyl)-2-oxoethoxy]-1,3-dioxan-5-yl] 4-methylbenzoate?
The IUPAC name of [2-[2-(4-methylphenyl)-2-oxoethoxy]-1,3-dioxan-5-yl] 4-methylbenzoate (CID 144724315) is [2-[2-(4-methylphenyl)-2-oxoethoxy]-1,3-dioxan-5-yl] 4-methylbenzoate.
What is the SMILES notation for [2-[2-(4-methylphenyl)-2-oxoethoxy]-1,3-dioxan-5-yl] 4-methylbenzoate?
The canonical SMILES for [2-[2-(4-methylphenyl)-2-oxoethoxy]-1,3-dioxan-5-yl] 4-methylbenzoate is Cc1ccc(C(=O)COC2OCC(OC(=O)c3ccc(C)cc3)CO2)cc1.
What is the InChIKey of [2-[2-(4-methylphenyl)-2-oxoethoxy]-1,3-dioxan-5-yl] 4-methylbenzoate?
The InChIKey is LAAFJPPUWDYRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O6/c1-14-3-7-16(8-4-14)19(22)13-26-21-24-11-18(12-25-21)27-20(23)17-9-5-15(2)6-10-17/h3-10,18,21H,11-13H2,1-2H3.
What are the key properties of [2-[2-(4-methylphenyl)-2-oxoethoxy]-1,3-dioxan-5-yl] 4-methylbenzoate?
[2-[2-(4-methylphenyl)-2-oxoethoxy]-1,3-dioxan-5-yl] 4-methylbenzoate has a molecular weight of 370.40 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methylphenyl)-2-oxoethoxy]-1,3-dioxan-5-yl] 4-methylbenzoate is sourced from PubChem (CID 144724315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).