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

C32H29N3O2S — CID 22083673

IUPAC(E)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enenitrile
SMILESCC(C)(C#N)/C(=C/c1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=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+
InChIKeyMVVVUIBMUUAFTC-STBIYBPSSA-N
MW519.67 g/mol
LogP7.20
Rot. Bonds6

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 CID22083673
Molecular FormulaC32H29N3O2S
Molecular Weight519.67 g/mol
Exact Mass519.20
IUPAC Name(E)-4-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2,2-dimethyl-3-(4-methylsulfonylphenyl)but-3-enenitrile
SMILESCC(C)(C#N)/C(=C/c1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=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+
InChIKeyMVVVUIBMUUAFTC-STBIYBPSSA-N
XLogP7.20
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).