(E)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enenitrile

C32H29N3O2S — CID 22083673

About (E)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enenitrile

(E)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enenitrile (PubChem CID 22083673) has the molecular formula C32H29N3O2S and a molecular weight of 519.67 g/mol. Its IUPAC name is (E)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enenitrile.

Molecular Properties

• Compound Name: (E)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enenitrile
• PubChem CID: 22083673
• Molecular Formula: C32H29N3O2S
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.20
• IUPAC Name: (E)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enenitrile
• SMILES: CC(C)(C#N)/C(=C/c1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
• InChI: InChI=1S/C32H29N3O2S/c1-31(2,20-33)26-18-25-10-7-15-35-30(25)28(19-26)24-9-6-8-22(16-24)17-29(32(3,4)21-34)23-11-13-27(14-12-23)38(5,36)37/h6-19H,1-5H3/b29-17+
• InChIKey: MVVVUIBMUUAFTC-STBIYBPSSA-N
• XLogP: 7.20
• TPSA: 94.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enenitrile?

The IUPAC name of (E)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enenitrile (CID 22083673) is (E)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enenitrile.

What is the SMILES notation for (E)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enenitrile?

The canonical SMILES for (E)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enenitrile is CC(C)(C#N)/C(=C/c1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1.

What is the InChIKey of (E)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enenitrile?

The InChIKey is MVVVUIBMUUAFTC-STBIYBPSSA-N. The full InChI is InChI=1S/C32H29N3O2S/c1-31(2,20-33)26-18-25-10-7-15-35-30(25)28(19-26)24-9-6-8-22(16-24)17-29(32(3,4)21-34)23-11-13-27(14-12-23)38(5,36)37/h6-19H,1-5H3/b29-17+.

What are the key properties of (E)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enenitrile?

(E)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enenitrile has a molecular weight of 519.67 g/mol, XLogP of 7.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enenitrile is sourced from PubChem (CID 22083673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).