[1-(oxan-2-yloxy)-3-phenylsulfanylpropan-2-yl] 2-[(2,3-dichlorophenyl)methylidene]-3-oxobutanoate

C25H26Cl2O5S — CID 70910070

IUPAC[1-(oxan-2-yloxy)-3-phenylsulfanylpropan-2-yl] 2-[(2,3-dichlorophenyl)methylidene]-3-oxobutanoate
SMILESCC(=O)C(=Cc1cccc(Cl)c1Cl)C(=O)OC(COC1CCCCO1)CSc1ccccc1
InChIInChI=1S/C25H26Cl2O5S/c1-17(28)21(14-18-8-7-11-22(26)24(18)27)25(29)32-19(15-31-23-12-5-6-13-30-23)16-33-20-9-3-2-4-10-20/h2-4,7-11,14,19,23H,5-6,12-13,15-16H2,1H3
InChIKeySTEIKPJSIIAOFT-UHFFFAOYSA-N
MW509.45 g/mol
LogP6.21
Rot. Bonds10

About [1-(oxan-2-yloxy)-3-phenylsulfanylpropan-2-yl] 2-[(2,3-dichlorophenyl)methylidene]-3-oxobutanoate

[1-(oxan-2-yloxy)-3-phenylsulfanylpropan-2-yl] 2-[(2,3-dichlorophenyl)methylidene]-3-oxobutanoate (PubChem CID 70910070) has the molecular formula C25H26Cl2O5S and a molecular weight of 509.45 g/mol. Its IUPAC name is [1-(oxan-2-yloxy)-3-phenylsulfanylpropan-2-yl] 2-[(2,3-dichlorophenyl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Name[1-(oxan-2-yloxy)-3-phenylsulfanylpropan-2-yl] 2-[(2,3-dichlorophenyl)methylidene]-3-oxobutanoate
PubChem CID70910070
Molecular FormulaC25H26Cl2O5S
Molecular Weight509.45 g/mol
Exact Mass508.09
IUPAC Name[1-(oxan-2-yloxy)-3-phenylsulfanylpropan-2-yl] 2-[(2,3-dichlorophenyl)methylidene]-3-oxobutanoate
SMILESCC(=O)C(=Cc1cccc(Cl)c1Cl)C(=O)OC(COC1CCCCO1)CSc1ccccc1
InChIInChI=1S/C25H26Cl2O5S/c1-17(28)21(14-18-8-7-11-22(26)24(18)27)25(29)32-19(15-31-23-12-5-6-13-30-23)16-33-20-9-3-2-4-10-20/h2-4,7-11,14,19,23H,5-6,12-13,15-16H2,1H3
InChIKeySTEIKPJSIIAOFT-UHFFFAOYSA-N
XLogP6.21
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.45
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(oxan-2-yloxy)-3-phenylsulfanylpropan-2-yl] 2-[(2,3-dichlorophenyl)methylidene]-3-oxobutanoate?
The IUPAC name of [1-(oxan-2-yloxy)-3-phenylsulfanylpropan-2-yl] 2-[(2,3-dichlorophenyl)methylidene]-3-oxobutanoate (CID 70910070) is [1-(oxan-2-yloxy)-3-phenylsulfanylpropan-2-yl] 2-[(2,3-dichlorophenyl)methylidene]-3-oxobutanoate.
What is the SMILES notation for [1-(oxan-2-yloxy)-3-phenylsulfanylpropan-2-yl] 2-[(2,3-dichlorophenyl)methylidene]-3-oxobutanoate?
The canonical SMILES for [1-(oxan-2-yloxy)-3-phenylsulfanylpropan-2-yl] 2-[(2,3-dichlorophenyl)methylidene]-3-oxobutanoate is CC(=O)C(=Cc1cccc(Cl)c1Cl)C(=O)OC(COC1CCCCO1)CSc1ccccc1.
What is the InChIKey of [1-(oxan-2-yloxy)-3-phenylsulfanylpropan-2-yl] 2-[(2,3-dichlorophenyl)methylidene]-3-oxobutanoate?
The InChIKey is STEIKPJSIIAOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2O5S/c1-17(28)21(14-18-8-7-11-22(26)24(18)27)25(29)32-19(15-31-23-12-5-6-13-30-23)16-33-20-9-3-2-4-10-20/h2-4,7-11,14,19,23H,5-6,12-13,15-16H2,1H3.
What are the key properties of [1-(oxan-2-yloxy)-3-phenylsulfanylpropan-2-yl] 2-[(2,3-dichlorophenyl)methylidene]-3-oxobutanoate?
[1-(oxan-2-yloxy)-3-phenylsulfanylpropan-2-yl] 2-[(2,3-dichlorophenyl)methylidene]-3-oxobutanoate has a molecular weight of 509.45 g/mol, XLogP of 6.21, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(oxan-2-yloxy)-3-phenylsulfanylpropan-2-yl] 2-[(2,3-dichlorophenyl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 70910070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).