(E)-3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one

C23H20O4S — CID 46934099

IUPAC(E)-3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one
SMILESCOc1ccc(/C=C(/C(=O)c2ccc(S(C)(=O)=O)cc2)c2ccccc2)cc1
InChIInChI=1S/C23H20O4S/c1-27-20-12-8-17(9-13-20)16-22(18-6-4-3-5-7-18)23(24)19-10-14-21(15-11-19)28(2,25)26/h3-16H,1-2H3/b22-16+
InChIKeyPSPGWQBSEPDIST-CJLVFECKSA-N
MW392.48 g/mol
LogP4.52
Rot. Bonds6

About (E)-3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one

(E)-3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one (PubChem CID 46934099) has the molecular formula C23H20O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one
PubChem CID46934099
Molecular FormulaC23H20O4S
Molecular Weight392.48 g/mol
Exact Mass392.11
IUPAC Name(E)-3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one
SMILESCOc1ccc(/C=C(/C(=O)c2ccc(S(C)(=O)=O)cc2)c2ccccc2)cc1
InChIInChI=1S/C23H20O4S/c1-27-20-12-8-17(9-13-20)16-22(18-6-4-3-5-7-18)23(24)19-10-14-21(15-11-19)28(2,25)26/h3-16H,1-2H3/b22-16+
InChIKeyPSPGWQBSEPDIST-CJLVFECKSA-N
XLogP4.52
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one (CID 46934099) is (E)-3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one is COc1ccc(/C=C(/C(=O)c2ccc(S(C)(=O)=O)cc2)c2ccccc2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one?
The InChIKey is PSPGWQBSEPDIST-CJLVFECKSA-N. The full InChI is InChI=1S/C23H20O4S/c1-27-20-12-8-17(9-13-20)16-22(18-6-4-3-5-7-18)23(24)19-10-14-21(15-11-19)28(2,25)26/h3-16H,1-2H3/b22-16+.
What are the key properties of (E)-3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one?
(E)-3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one has a molecular weight of 392.48 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-2-phenylprop-2-en-1-one is sourced from PubChem (CID 46934099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).