(2Z)-1-cyclopropyl-3-(2,3-dichloro-4-methylsulfonylphenyl)-2-(ethoxymethylidene)propane-1,3-dione

C16H16Cl2O5S — CID 22875071

IUPAC(2Z)-1-cyclopropyl-3-(2,3-dichloro-4-methylsulfonylphenyl)-2-(ethoxymethylidene)propane-1,3-dione
SMILESCCO/C=C(\C(=O)c1ccc(S(C)(=O)=O)c(Cl)c1Cl)C(=O)C1CC1
InChIInChI=1S/C16H16Cl2O5S/c1-3-23-8-11(15(19)9-4-5-9)16(20)10-6-7-12(24(2,21)22)14(18)13(10)17/h6-9H,3-5H2,1-2H3/b11-8-
InChIKeyHJRLTEBAFINJKT-FLIBITNWSA-N
MW391.27 g/mol
LogP3.48
Rot. Bonds7

About (2Z)-1-cyclopropyl-3-(2,3-dichloro-4-methylsulfonylphenyl)-2-(ethoxymethylidene)propane-1,3-dione

(2Z)-1-cyclopropyl-3-(2,3-dichloro-4-methylsulfonylphenyl)-2-(ethoxymethylidene)propane-1,3-dione (PubChem CID 22875071) has the molecular formula C16H16Cl2O5S and a molecular weight of 391.27 g/mol. Its IUPAC name is (2Z)-1-cyclopropyl-3-(2,3-dichloro-4-methylsulfonylphenyl)-2-(ethoxymethylidene)propane-1,3-dione.

Molecular Properties

Compound Name(2Z)-1-cyclopropyl-3-(2,3-dichloro-4-methylsulfonylphenyl)-2-(ethoxymethylidene)propane-1,3-dione
PubChem CID22875071
Molecular FormulaC16H16Cl2O5S
Molecular Weight391.27 g/mol
Exact Mass390.01
IUPAC Name(2Z)-1-cyclopropyl-3-(2,3-dichloro-4-methylsulfonylphenyl)-2-(ethoxymethylidene)propane-1,3-dione
SMILESCCO/C=C(\C(=O)c1ccc(S(C)(=O)=O)c(Cl)c1Cl)C(=O)C1CC1
InChIInChI=1S/C16H16Cl2O5S/c1-3-23-8-11(15(19)9-4-5-9)16(20)10-6-7-12(24(2,21)22)14(18)13(10)17/h6-9H,3-5H2,1-2H3/b11-8-
InChIKeyHJRLTEBAFINJKT-FLIBITNWSA-N
XLogP3.48
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2Z)-1-cyclopropyl-3-(2,3-dichloro-4-methylsulfonylphenyl)-2-(ethoxymethylidene)propane-1,3-dione?
The IUPAC name of (2Z)-1-cyclopropyl-3-(2,3-dichloro-4-methylsulfonylphenyl)-2-(ethoxymethylidene)propane-1,3-dione (CID 22875071) is (2Z)-1-cyclopropyl-3-(2,3-dichloro-4-methylsulfonylphenyl)-2-(ethoxymethylidene)propane-1,3-dione.
What is the SMILES notation for (2Z)-1-cyclopropyl-3-(2,3-dichloro-4-methylsulfonylphenyl)-2-(ethoxymethylidene)propane-1,3-dione?
The canonical SMILES for (2Z)-1-cyclopropyl-3-(2,3-dichloro-4-methylsulfonylphenyl)-2-(ethoxymethylidene)propane-1,3-dione is CCO/C=C(\C(=O)c1ccc(S(C)(=O)=O)c(Cl)c1Cl)C(=O)C1CC1.
What is the InChIKey of (2Z)-1-cyclopropyl-3-(2,3-dichloro-4-methylsulfonylphenyl)-2-(ethoxymethylidene)propane-1,3-dione?
The InChIKey is HJRLTEBAFINJKT-FLIBITNWSA-N. The full InChI is InChI=1S/C16H16Cl2O5S/c1-3-23-8-11(15(19)9-4-5-9)16(20)10-6-7-12(24(2,21)22)14(18)13(10)17/h6-9H,3-5H2,1-2H3/b11-8-.
What are the key properties of (2Z)-1-cyclopropyl-3-(2,3-dichloro-4-methylsulfonylphenyl)-2-(ethoxymethylidene)propane-1,3-dione?
(2Z)-1-cyclopropyl-3-(2,3-dichloro-4-methylsulfonylphenyl)-2-(ethoxymethylidene)propane-1,3-dione has a molecular weight of 391.27 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-cyclopropyl-3-(2,3-dichloro-4-methylsulfonylphenyl)-2-(ethoxymethylidene)propane-1,3-dione is sourced from PubChem (CID 22875071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).