5-[(2S)-3-(4-chlorophenyl)-2-methylpropanoyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C16H17ClO5 — CID 170362255

IUPAC5-[(2S)-3-(4-chlorophenyl)-2-methylpropanoyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESC[C@@H](Cc1ccc(Cl)cc1)C(=O)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C16H17ClO5/c1-9(8-10-4-6-11(17)7-5-10)13(18)12-14(19)21-16(2,3)22-15(12)20/h4-7,9,12H,8H2,1-3H3/t9-/m0/s1
InChIKeyWAFVNRIJOQYEEP-VIFPVBQESA-N
MW324.76 g/mol
LogP2.54
Rot. Bonds4

About 5-[(2S)-3-(4-chlorophenyl)-2-methylpropanoyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(2S)-3-(4-chlorophenyl)-2-methylpropanoyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 170362255) has the molecular formula C16H17ClO5 and a molecular weight of 324.76 g/mol. Its IUPAC name is 5-[(2S)-3-(4-chlorophenyl)-2-methylpropanoyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(2S)-3-(4-chlorophenyl)-2-methylpropanoyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID170362255
Molecular FormulaC16H17ClO5
Molecular Weight324.76 g/mol
Exact Mass324.08
IUPAC Name5-[(2S)-3-(4-chlorophenyl)-2-methylpropanoyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESC[C@@H](Cc1ccc(Cl)cc1)C(=O)C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C16H17ClO5/c1-9(8-10-4-6-11(17)7-5-10)13(18)12-14(19)21-16(2,3)22-15(12)20/h4-7,9,12H,8H2,1-3H3/t9-/m0/s1
InChIKeyWAFVNRIJOQYEEP-VIFPVBQESA-N
XLogP2.54
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[1-(4-chlorophenyl)-4-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)butan-2-yl]carbamic acid
CID 139986086
1,3-bis(4-chlorophenyl)-2-methylpropan-1-one
CID 86090557
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
methyl 4-(4-chlorophenyl)-3-methyl-2-oxobutanoate
CID 123596283
4-(4-chlorophenoxy)butanoic acid;5-[4-(4-chlorophenoxy)butanoyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 157204289
3-(4-chlorophenyl)-N-methoxy-2-methylpropanamide
CID 110618089
2-amino-3-(4-chlorophenyl)propanoic acid;3-(4-chlorophenyl)-2-methylpropanoic acid
CID 160717719
N-[1-(4-chlorophenyl)propan-2-yl]-2-methylpropanamide
CID 60769951
(4-chlorophenyl)-[4-(2,3-dimethylbut-3-enyl)phenyl]methanone
CID 143842918
5-[(4-chlorophenyl)-(1H-pyrrol-2-yl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 132572292
N-[(2R)-1-(4-chlorophenyl)propan-2-yl]-2-methoxyacetamide
CID 51948159
4-(4-chlorophenyl)-3-(propan-2-ylamino)butan-2-one
CID 59295770

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-3-(4-chlorophenyl)-2-methylpropanoyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(2S)-3-(4-chlorophenyl)-2-methylpropanoyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 170362255) is 5-[(2S)-3-(4-chlorophenyl)-2-methylpropanoyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(2S)-3-(4-chlorophenyl)-2-methylpropanoyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(2S)-3-(4-chlorophenyl)-2-methylpropanoyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is C[C@@H](Cc1ccc(Cl)cc1)C(=O)C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-[(2S)-3-(4-chlorophenyl)-2-methylpropanoyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is WAFVNRIJOQYEEP-VIFPVBQESA-N. The full InChI is InChI=1S/C16H17ClO5/c1-9(8-10-4-6-11(17)7-5-10)13(18)12-14(19)21-16(2,3)22-15(12)20/h4-7,9,12H,8H2,1-3H3/t9-/m0/s1.
What are the key properties of 5-[(2S)-3-(4-chlorophenyl)-2-methylpropanoyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(2S)-3-(4-chlorophenyl)-2-methylpropanoyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 324.76 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-3-(4-chlorophenyl)-2-methylpropanoyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 170362255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).