[4-[(Z)-1-(4-methylsulfonylphenyl)-1-phenylbut-1-en-2-yl]phenyl] acetate

C25H24O4S — CID 11362161

IUPAC[4-[(Z)-1-(4-methylsulfonylphenyl)-1-phenylbut-1-en-2-yl]phenyl] acetate
SMILESCC/C(=C(\c1ccccc1)c1ccc(S(C)(=O)=O)cc1)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C25H24O4S/c1-4-24(19-10-14-22(15-11-19)29-18(2)26)25(20-8-6-5-7-9-20)21-12-16-23(17-13-21)30(3,27)28/h5-17H,4H2,1-3H3/b25-24-
InChIKeyZOXHROWEZOQRRD-IZHYLOQSSA-N
MW420.53 g/mol
LogP5.38
Rot. Bonds6

About [4-[(Z)-1-(4-methylsulfonylphenyl)-1-phenylbut-1-en-2-yl]phenyl] acetate

[4-[(Z)-1-(4-methylsulfonylphenyl)-1-phenylbut-1-en-2-yl]phenyl] acetate (PubChem CID 11362161) has the molecular formula C25H24O4S and a molecular weight of 420.53 g/mol. Its IUPAC name is [4-[(Z)-1-(4-methylsulfonylphenyl)-1-phenylbut-1-en-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-1-(4-methylsulfonylphenyl)-1-phenylbut-1-en-2-yl]phenyl] acetate
PubChem CID11362161
Molecular FormulaC25H24O4S
Molecular Weight420.53 g/mol
Exact Mass420.14
IUPAC Name[4-[(Z)-1-(4-methylsulfonylphenyl)-1-phenylbut-1-en-2-yl]phenyl] acetate
SMILESCC/C(=C(\c1ccccc1)c1ccc(S(C)(=O)=O)cc1)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C25H24O4S/c1-4-24(19-10-14-22(15-11-19)29-18(2)26)25(20-8-6-5-7-9-20)21-12-16-23(17-13-21)30(3,27)28/h5-17H,4H2,1-3H3/b25-24-
InChIKeyZOXHROWEZOQRRD-IZHYLOQSSA-N
XLogP5.38
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-1-(4-methylsulfonylphenyl)-1-phenylbut-1-en-2-yl]phenyl] acetate?
The IUPAC name of [4-[(Z)-1-(4-methylsulfonylphenyl)-1-phenylbut-1-en-2-yl]phenyl] acetate (CID 11362161) is [4-[(Z)-1-(4-methylsulfonylphenyl)-1-phenylbut-1-en-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[(Z)-1-(4-methylsulfonylphenyl)-1-phenylbut-1-en-2-yl]phenyl] acetate?
The canonical SMILES for [4-[(Z)-1-(4-methylsulfonylphenyl)-1-phenylbut-1-en-2-yl]phenyl] acetate is CC/C(=C(\c1ccccc1)c1ccc(S(C)(=O)=O)cc1)c1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-[(Z)-1-(4-methylsulfonylphenyl)-1-phenylbut-1-en-2-yl]phenyl] acetate?
The InChIKey is ZOXHROWEZOQRRD-IZHYLOQSSA-N. The full InChI is InChI=1S/C25H24O4S/c1-4-24(19-10-14-22(15-11-19)29-18(2)26)25(20-8-6-5-7-9-20)21-12-16-23(17-13-21)30(3,27)28/h5-17H,4H2,1-3H3/b25-24-.
What are the key properties of [4-[(Z)-1-(4-methylsulfonylphenyl)-1-phenylbut-1-en-2-yl]phenyl] acetate?
[4-[(Z)-1-(4-methylsulfonylphenyl)-1-phenylbut-1-en-2-yl]phenyl] acetate has a molecular weight of 420.53 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-1-(4-methylsulfonylphenyl)-1-phenylbut-1-en-2-yl]phenyl] acetate is sourced from PubChem (CID 11362161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).