1-(4-methylphenyl)-3-[[5-[2-(4-methylphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one

C22H20N2O4S — CID 138377320

IUPAC1-(4-methylphenyl)-3-[[5-[2-(4-methylphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one
SMILESCc1ccc(C=Cc2nnc(CS(=O)(=O)C=CC(=O)c3ccc(C)cc3)o2)cc1
InChIInChI=1S/C22H20N2O4S/c1-16-3-7-18(8-4-16)9-12-21-23-24-22(28-21)15-29(26,27)14-13-20(25)19-10-5-17(2)6-11-19/h3-14H,15H2,1-2H3
InChIKeyAWRCHSJAYLFNFB-UHFFFAOYSA-N
MW408.48 g/mol
LogP4.17
Rot. Bonds7

About 1-(4-methylphenyl)-3-[[5-[2-(4-methylphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one

1-(4-methylphenyl)-3-[[5-[2-(4-methylphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one (PubChem CID 138377320) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[[5-[2-(4-methylphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[[5-[2-(4-methylphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one
PubChem CID138377320
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name1-(4-methylphenyl)-3-[[5-[2-(4-methylphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one
SMILESCc1ccc(C=Cc2nnc(CS(=O)(=O)C=CC(=O)c3ccc(C)cc3)o2)cc1
InChIInChI=1S/C22H20N2O4S/c1-16-3-7-18(8-4-16)9-12-21-23-24-22(28-21)15-29(26,27)14-13-20(25)19-10-5-17(2)6-11-19/h3-14H,15H2,1-2H3
InChIKeyAWRCHSJAYLFNFB-UHFFFAOYSA-N
XLogP4.17
TPSA90.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[[5-[2-(4-methylphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one?
The IUPAC name of 1-(4-methylphenyl)-3-[[5-[2-(4-methylphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one (CID 138377320) is 1-(4-methylphenyl)-3-[[5-[2-(4-methylphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one.
What is the SMILES notation for 1-(4-methylphenyl)-3-[[5-[2-(4-methylphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one?
The canonical SMILES for 1-(4-methylphenyl)-3-[[5-[2-(4-methylphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one is Cc1ccc(C=Cc2nnc(CS(=O)(=O)C=CC(=O)c3ccc(C)cc3)o2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[[5-[2-(4-methylphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one?
The InChIKey is AWRCHSJAYLFNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-16-3-7-18(8-4-16)9-12-21-23-24-22(28-21)15-29(26,27)14-13-20(25)19-10-5-17(2)6-11-19/h3-14H,15H2,1-2H3.
What are the key properties of 1-(4-methylphenyl)-3-[[5-[2-(4-methylphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one?
1-(4-methylphenyl)-3-[[5-[2-(4-methylphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one has a molecular weight of 408.48 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[[5-[2-(4-methylphenyl)ethenyl]-1,3,4-oxadiazol-2-yl]methylsulfonyl]prop-2-en-1-one is sourced from PubChem (CID 138377320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).