1-[6-(4-chlorophenyl)-3-hydroxy-3-methyl-6-phenyldioxan-4-yl]ethanone

C19H19ClO4 — CID 10315643

IUPAC1-[6-(4-chlorophenyl)-3-hydroxy-3-methyl-6-phenyldioxan-4-yl]ethanone
SMILESCC(=O)C1CC(c2ccccc2)(c2ccc(Cl)cc2)OOC1(C)O
InChIInChI=1S/C19H19ClO4/c1-13(21)17-12-19(24-23-18(17,2)22,14-6-4-3-5-7-14)15-8-10-16(20)11-9-15/h3-11,17,22H,12H2,1-2H3
InChIKeyOECFPFHIJUDTKT-UHFFFAOYSA-N
MW346.81 g/mol
LogP3.85
Rot. Bonds3

About 1-[6-(4-chlorophenyl)-3-hydroxy-3-methyl-6-phenyldioxan-4-yl]ethanone

1-[6-(4-chlorophenyl)-3-hydroxy-3-methyl-6-phenyldioxan-4-yl]ethanone (PubChem CID 10315643) has the molecular formula C19H19ClO4 and a molecular weight of 346.81 g/mol. Its IUPAC name is 1-[6-(4-chlorophenyl)-3-hydroxy-3-methyl-6-phenyldioxan-4-yl]ethanone.

Molecular Properties

Compound Name1-[6-(4-chlorophenyl)-3-hydroxy-3-methyl-6-phenyldioxan-4-yl]ethanone
PubChem CID10315643
Molecular FormulaC19H19ClO4
Molecular Weight346.81 g/mol
Exact Mass346.10
IUPAC Name1-[6-(4-chlorophenyl)-3-hydroxy-3-methyl-6-phenyldioxan-4-yl]ethanone
SMILESCC(=O)C1CC(c2ccccc2)(c2ccc(Cl)cc2)OOC1(C)O
InChIInChI=1S/C19H19ClO4/c1-13(21)17-12-19(24-23-18(17,2)22,14-6-4-3-5-7-14)15-8-10-16(20)11-9-15/h3-11,17,22H,12H2,1-2H3
InChIKeyOECFPFHIJUDTKT-UHFFFAOYSA-N
XLogP3.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-((1,1'-Biphenyl)-4-yl)-3-(4-chlorophenyl)-3-hydroxypropanoic acid
CID 3054480
Methyl 3-hydroxy-3-methyl-6,6-diphenyldioxane-4-carboxylate
CID 21782621
Methyl 3-butyl-3-hydroxy-6,6-diphenyldioxane-4-carboxylate
CID 155548663
1-[6,6-Bis(4-fluorophenyl)-3-hydroxy-3-methyldioxan-4-yl]ethanone
CID 14872232
1-[6,6-Bis(4-chlorophenyl)-3-hydroxy-3-methyldioxan-4-yl]ethanone
CID 14872229
1-(3-Hydroxy-3,4-dimethyl-6,6-diphenyldioxan-4-yl)ethanone
CID 14983159
5-(4-Chlorophenyl)-4,4,6,6,6-pentafluoro-5-hydroxy-1-phenylhexan-3-one
CID 71506172
(4S)-4-(4-chlorophenyl)-5,5,5-trifluoro-4-hydroxypentan-2-one
CID 139121259
1-(4-Chlorophenyl)-3-hydroxy-3-phenylbutan-2-one
CID 102141891
1-[3-Hydroxy-3-methyl-6,6-bis(4-methylphenyl)dioxan-4-yl]ethanone
CID 14872231
5-(4-Chlorophenyl)-5-hydroxy-2-methylocta-1,7-dien-3-one
CID 23631042
2,5-Bis(4-chlorophenyl)-3,4-dioxohexanedioic acid
CID 359859

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-chlorophenyl)-3-hydroxy-3-methyl-6-phenyldioxan-4-yl]ethanone?
The IUPAC name of 1-[6-(4-chlorophenyl)-3-hydroxy-3-methyl-6-phenyldioxan-4-yl]ethanone (CID 10315643) is 1-[6-(4-chlorophenyl)-3-hydroxy-3-methyl-6-phenyldioxan-4-yl]ethanone.
What is the SMILES notation for 1-[6-(4-chlorophenyl)-3-hydroxy-3-methyl-6-phenyldioxan-4-yl]ethanone?
The canonical SMILES for 1-[6-(4-chlorophenyl)-3-hydroxy-3-methyl-6-phenyldioxan-4-yl]ethanone is CC(=O)C1CC(c2ccccc2)(c2ccc(Cl)cc2)OOC1(C)O.
What is the InChIKey of 1-[6-(4-chlorophenyl)-3-hydroxy-3-methyl-6-phenyldioxan-4-yl]ethanone?
The InChIKey is OECFPFHIJUDTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO4/c1-13(21)17-12-19(24-23-18(17,2)22,14-6-4-3-5-7-14)15-8-10-16(20)11-9-15/h3-11,17,22H,12H2,1-2H3.
What are the key properties of 1-[6-(4-chlorophenyl)-3-hydroxy-3-methyl-6-phenyldioxan-4-yl]ethanone?
1-[6-(4-chlorophenyl)-3-hydroxy-3-methyl-6-phenyldioxan-4-yl]ethanone has a molecular weight of 346.81 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-chlorophenyl)-3-hydroxy-3-methyl-6-phenyldioxan-4-yl]ethanone is sourced from PubChem (CID 10315643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).