1-cyclopropyl-3-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)propane-1,3-dione

C16H20O5S — CID 54554954

IUPAC1-cyclopropyl-3-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)propane-1,3-dione
SMILESCCOc1c(S(C)(=O)=O)ccc(C(=O)CC(=O)C2CC2)c1C
InChIInChI=1S/C16H20O5S/c1-4-21-16-10(2)12(7-8-15(16)22(3,19)20)14(18)9-13(17)11-5-6-11/h7-8,11H,4-6,9H2,1-3H3
InChIKeyZMNBIQULZZESTH-UHFFFAOYSA-N
MW324.40 g/mol
LogP2.35
Rot. Bonds7

About 1-cyclopropyl-3-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)propane-1,3-dione

1-cyclopropyl-3-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)propane-1,3-dione (PubChem CID 54554954) has the molecular formula C16H20O5S and a molecular weight of 324.40 g/mol. Its IUPAC name is 1-cyclopropyl-3-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-cyclopropyl-3-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)propane-1,3-dione
PubChem CID54554954
Molecular FormulaC16H20O5S
Molecular Weight324.40 g/mol
Exact Mass324.10
IUPAC Name1-cyclopropyl-3-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)propane-1,3-dione
SMILESCCOc1c(S(C)(=O)=O)ccc(C(=O)CC(=O)C2CC2)c1C
InChIInChI=1S/C16H20O5S/c1-4-21-16-10(2)12(7-8-15(16)22(3,19)20)14(18)9-13(17)11-5-6-11/h7-8,11H,4-6,9H2,1-3H3
InChIKeyZMNBIQULZZESTH-UHFFFAOYSA-N
XLogP2.35
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.35
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-Methanesulfonyl-3-methoxyphenyl)ethan-1-one
CID 47002551
3-Cyclopropyl-1-(4-fluoro-3-methoxy-2-methylsulphonylphenyl)propane-1,3-dione
CID 18003809
3-[3-(Difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methylbicyclo[4.1.0]heptane-2,4-dione
CID 18940338
3-[3-(Difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-5-methoxy-5-methylbicyclo[4.1.0]heptane-2,4-dione
CID 18940340
3-Cyclopropyl-2-ethoxymethylene-1-(4-fluoro-3-methoxy-2-methylsulphonylphenyl)propane-1,3-dione
CID 54227760
3-(2-Methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoic acid
CID 66756524
Ethyl 4-[3-(difluoromethoxy)-2-methyl-4-methylsulfonylbenzoyl]-2-methyl-3,5-dioxobicyclo[4.1.0]heptane-2-carboxylate
CID 67659960
3-(3-ethoxy-2-methyl-4-methylsulfonylbenzoyl)-2-fluoro-1H-pyridin-4-one
CID 67687004
(2Z)-1-cyclopropyl-2-(ethoxymethylidene)-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)propane-1,3-dione
CID 69781608
Bis[3-(difluoromethoxy)-2-methyl-4-methylsulfonylphenyl]methanone
CID 91255380
[3-(Difluoromethoxy)-2-methyl-4-methylsulfonylphenyl]-(5-methyl-3-bicyclo[4.1.0]heptanyl)methanone
CID 140979544
2-Cyclopropyl-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)-3-oxopropanal
CID 140999488

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)propane-1,3-dione?
The IUPAC name of 1-cyclopropyl-3-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)propane-1,3-dione (CID 54554954) is 1-cyclopropyl-3-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)propane-1,3-dione.
What is the SMILES notation for 1-cyclopropyl-3-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)propane-1,3-dione?
The canonical SMILES for 1-cyclopropyl-3-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)propane-1,3-dione is CCOc1c(S(C)(=O)=O)ccc(C(=O)CC(=O)C2CC2)c1C.
What is the InChIKey of 1-cyclopropyl-3-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)propane-1,3-dione?
The InChIKey is ZMNBIQULZZESTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O5S/c1-4-21-16-10(2)12(7-8-15(16)22(3,19)20)14(18)9-13(17)11-5-6-11/h7-8,11H,4-6,9H2,1-3H3.
What are the key properties of 1-cyclopropyl-3-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)propane-1,3-dione?
1-cyclopropyl-3-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)propane-1,3-dione has a molecular weight of 324.40 g/mol, XLogP of 2.35, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)propane-1,3-dione is sourced from PubChem (CID 54554954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).