1-cyclopropyl-2-(ethoxymethylidene)-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)propane-1,3-dione

C17H19FO6S — CID 54227760

IUPAC1-cyclopropyl-2-(ethoxymethylidene)-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)propane-1,3-dione
SMILESCCOC=C(C(=O)c1ccc(F)c(OC)c1S(C)(=O)=O)C(=O)C1CC1
InChIInChI=1S/C17H19FO6S/c1-4-24-9-12(14(19)10-5-6-10)15(20)11-7-8-13(18)16(23-2)17(11)25(3,21)22/h7-10H,4-6H2,1-3H3
InChIKeyQHBJCAKAOLRDOL-UHFFFAOYSA-N
MW370.40 g/mol
LogP2.32
Rot. Bonds8

About 1-cyclopropyl-2-(ethoxymethylidene)-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)propane-1,3-dione

1-cyclopropyl-2-(ethoxymethylidene)-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)propane-1,3-dione (PubChem CID 54227760) has the molecular formula C17H19FO6S and a molecular weight of 370.40 g/mol. Its IUPAC name is 1-cyclopropyl-2-(ethoxymethylidene)-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-cyclopropyl-2-(ethoxymethylidene)-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)propane-1,3-dione
PubChem CID54227760
Molecular FormulaC17H19FO6S
Molecular Weight370.40 g/mol
Exact Mass370.09
IUPAC Name1-cyclopropyl-2-(ethoxymethylidene)-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)propane-1,3-dione
SMILESCCOC=C(C(=O)c1ccc(F)c(OC)c1S(C)(=O)=O)C(=O)C1CC1
InChIInChI=1S/C17H19FO6S/c1-4-24-9-12(14(19)10-5-6-10)15(20)11-7-8-13(18)16(23-2)17(11)25(3,21)22/h7-10H,4-6H2,1-3H3
InChIKeyQHBJCAKAOLRDOL-UHFFFAOYSA-N
XLogP2.32
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(ethoxymethylidene)-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)propane-1,3-dione?
The IUPAC name of 1-cyclopropyl-2-(ethoxymethylidene)-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)propane-1,3-dione (CID 54227760) is 1-cyclopropyl-2-(ethoxymethylidene)-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)propane-1,3-dione.
What is the SMILES notation for 1-cyclopropyl-2-(ethoxymethylidene)-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)propane-1,3-dione?
The canonical SMILES for 1-cyclopropyl-2-(ethoxymethylidene)-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)propane-1,3-dione is CCOC=C(C(=O)c1ccc(F)c(OC)c1S(C)(=O)=O)C(=O)C1CC1.
What is the InChIKey of 1-cyclopropyl-2-(ethoxymethylidene)-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)propane-1,3-dione?
The InChIKey is QHBJCAKAOLRDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FO6S/c1-4-24-9-12(14(19)10-5-6-10)15(20)11-7-8-13(18)16(23-2)17(11)25(3,21)22/h7-10H,4-6H2,1-3H3.
What are the key properties of 1-cyclopropyl-2-(ethoxymethylidene)-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)propane-1,3-dione?
1-cyclopropyl-2-(ethoxymethylidene)-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)propane-1,3-dione has a molecular weight of 370.40 g/mol, XLogP of 2.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-(ethoxymethylidene)-3-(4-fluoro-3-methoxy-2-methylsulfonylphenyl)propane-1,3-dione is sourced from PubChem (CID 54227760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).