8-[4-fluoro-3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline

C27H24FNO2S — CID 22350091

IUPAC8-[4-fluoro-3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline
SMILESCC(C)c1cc(-c2ccc(F)c(/C=C/c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIInChI=1S/C27H24FNO2S/c1-18(2)23-16-22-5-4-14-29-27(22)25(17-23)20-10-13-26(28)21(15-20)9-6-19-7-11-24(12-8-19)32(3,30)31/h4-18H,1-3H3/b9-6+
InChIKeyGJKSKSKMBVBYCZ-RMKNXTFCSA-N
MW445.56 g/mol
LogP6.74
Rot. Bonds5

About 8-[4-fluoro-3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline

8-[4-fluoro-3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline (PubChem CID 22350091) has the molecular formula C27H24FNO2S and a molecular weight of 445.56 g/mol. Its IUPAC name is 8-[4-fluoro-3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline.

Molecular Properties

Compound Name8-[4-fluoro-3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline
PubChem CID22350091
Molecular FormulaC27H24FNO2S
Molecular Weight445.56 g/mol
Exact Mass445.15
IUPAC Name8-[4-fluoro-3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline
SMILESCC(C)c1cc(-c2ccc(F)c(/C=C/c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIInChI=1S/C27H24FNO2S/c1-18(2)23-16-22-5-4-14-29-27(22)25(17-23)20-10-13-26(28)21(15-20)9-6-19-7-11-24(12-8-19)32(3,30)31/h4-18H,1-3H3/b9-6+
InChIKeyGJKSKSKMBVBYCZ-RMKNXTFCSA-N
XLogP6.74
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-[4-fluoro-3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[4-fluoro-3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline?
The IUPAC name of 8-[4-fluoro-3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline (CID 22350091) is 8-[4-fluoro-3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline.
What is the SMILES notation for 8-[4-fluoro-3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline?
The canonical SMILES for 8-[4-fluoro-3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline is CC(C)c1cc(-c2ccc(F)c(/C=C/c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1.
What is the InChIKey of 8-[4-fluoro-3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline?
The InChIKey is GJKSKSKMBVBYCZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C27H24FNO2S/c1-18(2)23-16-22-5-4-14-29-27(22)25(17-23)20-10-13-26(28)21(15-20)9-6-19-7-11-24(12-8-19)32(3,30)31/h4-18H,1-3H3/b9-6+.
What are the key properties of 8-[4-fluoro-3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline?
8-[4-fluoro-3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline has a molecular weight of 445.56 g/mol, XLogP of 6.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-fluoro-3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline is sourced from PubChem (CID 22350091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).