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

C20H26O5S — CID 57273097

IUPAC1-cyclopropyl-3-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)-2-(2-methylpropylidene)propane-1,3-dione
SMILESCCOc1c(S(C)(=O)=O)ccc(C(=O)C(=CC(C)C)C(=O)C2CC2)c1C
InChIInChI=1S/C20H26O5S/c1-6-25-20-13(4)15(9-10-17(20)26(5,23)24)19(22)16(11-12(2)3)18(21)14-7-8-14/h9-12,14H,6-8H2,1-5H3
InChIKeyNDESFJRXKVXDFI-UHFFFAOYSA-N
MW378.49 g/mol
LogP3.54
Rot. Bonds8

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

1-cyclopropyl-3-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)-2-(2-methylpropylidene)propane-1,3-dione (PubChem CID 57273097) has the molecular formula C20H26O5S and a molecular weight of 378.49 g/mol. Its IUPAC name is 1-cyclopropyl-3-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)-2-(2-methylpropylidene)propane-1,3-dione.

Molecular Properties

Compound Name1-cyclopropyl-3-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)-2-(2-methylpropylidene)propane-1,3-dione
PubChem CID57273097
Molecular FormulaC20H26O5S
Molecular Weight378.49 g/mol
Exact Mass378.15
IUPAC Name1-cyclopropyl-3-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)-2-(2-methylpropylidene)propane-1,3-dione
SMILESCCOc1c(S(C)(=O)=O)ccc(C(=O)C(=CC(C)C)C(=O)C2CC2)c1C
InChIInChI=1S/C20H26O5S/c1-6-25-20-13(4)15(9-10-17(20)26(5,23)24)19(22)16(11-12(2)3)18(21)14-7-8-14/h9-12,14H,6-8H2,1-5H3
InChIKeyNDESFJRXKVXDFI-UHFFFAOYSA-N
XLogP3.54
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-3-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)-2-(2-methylpropylidene)propane-1,3-dione?
The IUPAC name of 1-cyclopropyl-3-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)-2-(2-methylpropylidene)propane-1,3-dione (CID 57273097) is 1-cyclopropyl-3-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)-2-(2-methylpropylidene)propane-1,3-dione.
What is the SMILES notation for 1-cyclopropyl-3-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)-2-(2-methylpropylidene)propane-1,3-dione?
The canonical SMILES for 1-cyclopropyl-3-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)-2-(2-methylpropylidene)propane-1,3-dione is CCOc1c(S(C)(=O)=O)ccc(C(=O)C(=CC(C)C)C(=O)C2CC2)c1C.
What is the InChIKey of 1-cyclopropyl-3-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)-2-(2-methylpropylidene)propane-1,3-dione?
The InChIKey is NDESFJRXKVXDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5S/c1-6-25-20-13(4)15(9-10-17(20)26(5,23)24)19(22)16(11-12(2)3)18(21)14-7-8-14/h9-12,14H,6-8H2,1-5H3.
What are the key properties of 1-cyclopropyl-3-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)-2-(2-methylpropylidene)propane-1,3-dione?
1-cyclopropyl-3-(3-ethoxy-2-methyl-4-methylsulfonylphenyl)-2-(2-methylpropylidene)propane-1,3-dione has a molecular weight of 378.49 g/mol, XLogP of 3.54, 8 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)-2-(2-methylpropylidene)propane-1,3-dione is sourced from PubChem (CID 57273097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).