4-[2-[4-[4-[4-[4-[2-(4-cyano-3-prop-2-enylphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-2-prop-2-enylbenzonitrile

C50H44N2O4S — CID 175436546

About 4-[2-[4-[4-[4-[4-[2-(4-cyano-3-prop-2-enylphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-2-prop-2-enylbenzonitrile

4-[2-[4-[4-[4-[4-[2-(4-cyano-3-prop-2-enylphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-2-prop-2-enylbenzonitrile (PubChem CID 175436546) has the molecular formula C50H44N2O4S and a molecular weight of 768.98 g/mol. Its IUPAC name is 4-[2-[4-[4-[4-[4-[2-(4-cyano-3-prop-2-enylphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-2-prop-2-enylbenzonitrile.

Molecular Properties

• Compound Name: 4-[2-[4-[4-[4-[4-[2-(4-cyano-3-prop-2-enylphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-2-prop-2-enylbenzonitrile
• PubChem CID: 175436546
• Molecular Formula: C50H44N2O4S
• Molecular Weight: 768.98 g/mol
• Exact Mass: 768.30
• IUPAC Name: 4-[2-[4-[4-[4-[4-[2-(4-cyano-3-prop-2-enylphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-2-prop-2-enylbenzonitrile
• SMILES: C=CCc1cc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(C)c6ccc(C#N)c(CC=C)c6)cc5)cc4)cc3)cc2)ccc1C#N
• InChI: InChI=1S/C50H44N2O4S/c1-7-9-35-31-41(13-11-37(35)33-51)49(3,4)39-15-19-43(20-16-39)55-45-23-27-47(28-24-45)57(53,54)48-29-25-46(26-30-48)56-44-21-17-40(18-22-44)50(5,6)42-14-12-38(34-52)36(32-42)10-8-2/h7-8,11-32H,1-2,9-10H2,3-6H3
• InChIKey: FOTXQHZZGUXXLS-UHFFFAOYSA-N
• XLogP: 11.96
• TPSA: 100.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.98
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4-[4-[4-[2-(4-cyano-3-prop-2-enylphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-2-prop-2-enylbenzonitrile?

The IUPAC name of 4-[2-[4-[4-[4-[4-[2-(4-cyano-3-prop-2-enylphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-2-prop-2-enylbenzonitrile (CID 175436546) is 4-[2-[4-[4-[4-[4-[2-(4-cyano-3-prop-2-enylphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-2-prop-2-enylbenzonitrile.

What is the SMILES notation for 4-[2-[4-[4-[4-[4-[2-(4-cyano-3-prop-2-enylphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-2-prop-2-enylbenzonitrile?

The canonical SMILES for 4-[2-[4-[4-[4-[4-[2-(4-cyano-3-prop-2-enylphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-2-prop-2-enylbenzonitrile is C=CCc1cc(C(C)(C)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(C)c6ccc(C#N)c(CC=C)c6)cc5)cc4)cc3)cc2)ccc1C#N.

What is the InChIKey of 4-[2-[4-[4-[4-[4-[2-(4-cyano-3-prop-2-enylphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-2-prop-2-enylbenzonitrile?

The InChIKey is FOTXQHZZGUXXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44N2O4S/c1-7-9-35-31-41(13-11-37(35)33-51)49(3,4)39-15-19-43(20-16-39)55-45-23-27-47(28-24-45)57(53,54)48-29-25-46(26-30-48)56-44-21-17-40(18-22-44)50(5,6)42-14-12-38(34-52)36(32-42)10-8-2/h7-8,11-32H,1-2,9-10H2,3-6H3.

What are the key properties of 4-[2-[4-[4-[4-[4-[2-(4-cyano-3-prop-2-enylphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-2-prop-2-enylbenzonitrile?

4-[2-[4-[4-[4-[4-[2-(4-cyano-3-prop-2-enylphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-2-prop-2-enylbenzonitrile has a molecular weight of 768.98 g/mol, XLogP of 11.96, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[4-[4-[4-[2-(4-cyano-3-prop-2-enylphenyl)propan-2-yl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]-2-prop-2-enylbenzonitrile is sourced from PubChem (CID 175436546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).