1-[6,6-bis(4-chlorophenyl)-3-ethoxy-3-hydroxydioxan-4-yl]ethanone

C20H20Cl2O5 — CID 134928088

IUPAC1-[6,6-bis(4-chlorophenyl)-3-ethoxy-3-hydroxydioxan-4-yl]ethanone
SMILESCCOC1(O)OOC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)CC1C(C)=O
InChIInChI=1S/C20H20Cl2O5/c1-3-25-20(24)18(13(2)23)12-19(26-27-20,14-4-8-16(21)9-5-14)15-6-10-17(22)11-7-15/h4-11,18,24H,3,12H2,1-2H3
InChIKeyDMSGRAUZSXVWBO-UHFFFAOYSA-N
MW411.28 g/mol
LogP4.48
Rot. Bonds5

About 1-[6,6-bis(4-chlorophenyl)-3-ethoxy-3-hydroxydioxan-4-yl]ethanone

1-[6,6-bis(4-chlorophenyl)-3-ethoxy-3-hydroxydioxan-4-yl]ethanone (PubChem CID 134928088) has the molecular formula C20H20Cl2O5 and a molecular weight of 411.28 g/mol. Its IUPAC name is 1-[6,6-bis(4-chlorophenyl)-3-ethoxy-3-hydroxydioxan-4-yl]ethanone.

Molecular Properties

Compound Name1-[6,6-bis(4-chlorophenyl)-3-ethoxy-3-hydroxydioxan-4-yl]ethanone
PubChem CID134928088
Molecular FormulaC20H20Cl2O5
Molecular Weight411.28 g/mol
Exact Mass410.07
IUPAC Name1-[6,6-bis(4-chlorophenyl)-3-ethoxy-3-hydroxydioxan-4-yl]ethanone
SMILESCCOC1(O)OOC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)CC1C(C)=O
InChIInChI=1S/C20H20Cl2O5/c1-3-25-20(24)18(13(2)23)12-19(26-27-20,14-4-8-16(21)9-5-14)15-6-10-17(22)11-7-15/h4-11,18,24H,3,12H2,1-2H3
InChIKeyDMSGRAUZSXVWBO-UHFFFAOYSA-N
XLogP4.48
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-[6,6-Bis(4-chlorophenyl)-3-hydroxy-3-methyldioxan-4-yl]ethanone
CID 14872229
1-[3-Ethoxy-6,6-bis(4-fluorophenyl)-3-hydroxydioxan-4-yl]ethanone
CID 134929167
3,3-Bis(4-chlorophenyl)-8a-hydroxy-4a-methyl-4,6,7,8-tetrahydrobenzo[c][1,2]dioxin-5-one
CID 14983161
1-(3-Butoxy-3-hydroxy-6,6-diphenyldioxan-4-yl)ethanone
CID 134927643
1-[3-Hydroxy-3-[(2-methylpropan-2-yl)oxy]-6,6-diphenyldioxan-4-yl]ethanone
CID 134928078
1-[3-Ethoxy-3-hydroxy-6,6-bis(4-methylphenyl)dioxan-4-yl]ethanone
CID 134928089
1-(3-Hydroxy-3-methoxy-6,6-diphenyldioxan-4-yl)ethanone
CID 134928670
1-(3-Hydroxy-6,6-diphenyl-3-propoxydioxan-4-yl)ethanone
CID 134928671
1-(3-Ethoxy-3-hydroxy-6,6-diphenyldioxan-4-yl)ethanone
CID 134929054
r-2,c-6-Di(4-chlorophenyl)-t-3,t-5-dimethyltetrahydropyran-4-one
CID 139065709
3-Benzyl-4-(4-chlorophenyl)-4-hydroxybutan-2-one
CID 139254930
2-(4-Chlorophenyl)-3,5-dimethyl-6-phenyloxan-4-one
CID 326147

Frequently Asked Questions

What is the IUPAC name of 1-[6,6-bis(4-chlorophenyl)-3-ethoxy-3-hydroxydioxan-4-yl]ethanone?
The IUPAC name of 1-[6,6-bis(4-chlorophenyl)-3-ethoxy-3-hydroxydioxan-4-yl]ethanone (CID 134928088) is 1-[6,6-bis(4-chlorophenyl)-3-ethoxy-3-hydroxydioxan-4-yl]ethanone.
What is the SMILES notation for 1-[6,6-bis(4-chlorophenyl)-3-ethoxy-3-hydroxydioxan-4-yl]ethanone?
The canonical SMILES for 1-[6,6-bis(4-chlorophenyl)-3-ethoxy-3-hydroxydioxan-4-yl]ethanone is CCOC1(O)OOC(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)CC1C(C)=O.
What is the InChIKey of 1-[6,6-bis(4-chlorophenyl)-3-ethoxy-3-hydroxydioxan-4-yl]ethanone?
The InChIKey is DMSGRAUZSXVWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2O5/c1-3-25-20(24)18(13(2)23)12-19(26-27-20,14-4-8-16(21)9-5-14)15-6-10-17(22)11-7-15/h4-11,18,24H,3,12H2,1-2H3.
What are the key properties of 1-[6,6-bis(4-chlorophenyl)-3-ethoxy-3-hydroxydioxan-4-yl]ethanone?
1-[6,6-bis(4-chlorophenyl)-3-ethoxy-3-hydroxydioxan-4-yl]ethanone has a molecular weight of 411.28 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,6-bis(4-chlorophenyl)-3-ethoxy-3-hydroxydioxan-4-yl]ethanone is sourced from PubChem (CID 134928088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).