8-[3-[(E)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline

C31H29N3O2S — CID 10185752

IUPAC8-[3-[(E)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline
SMILESCC(C)c1cc(-c2cccc(/C=C(\c3ccc(S(C)(=O)=O)cc3)c3nccn3C)c2)c2ncccc2c1
InChIInChI=1S/C31H29N3O2S/c1-21(2)26-19-25-9-6-14-32-30(25)28(20-26)24-8-5-7-22(17-24)18-29(31-33-15-16-34(31)3)23-10-12-27(13-11-23)37(4,35)36/h5-21H,1-4H3/b29-18+
InChIKeyHPZGQTYQCUSKMG-RDRPBHBLSA-N
MW507.66 g/mol
LogP6.75
Rot. Bonds6

About 8-[3-[(E)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline

8-[3-[(E)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline (PubChem CID 10185752) has the molecular formula C31H29N3O2S and a molecular weight of 507.66 g/mol. Its IUPAC name is 8-[3-[(E)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline.

Molecular Properties

Compound Name8-[3-[(E)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline
PubChem CID10185752
Molecular FormulaC31H29N3O2S
Molecular Weight507.66 g/mol
Exact Mass507.20
IUPAC Name8-[3-[(E)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline
SMILESCC(C)c1cc(-c2cccc(/C=C(\c3ccc(S(C)(=O)=O)cc3)c3nccn3C)c2)c2ncccc2c1
InChIInChI=1S/C31H29N3O2S/c1-21(2)26-19-25-9-6-14-32-30(25)28(20-26)24-8-5-7-22(17-24)18-29(31-33-15-16-34(31)3)23-10-12-27(13-11-23)37(4,35)36/h5-21H,1-4H3/b29-18+
InChIKeyHPZGQTYQCUSKMG-RDRPBHBLSA-N
XLogP6.75
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.66
LogP ≤ 56.75
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 8-[3-[(E)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline?
The IUPAC name of 8-[3-[(E)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline (CID 10185752) is 8-[3-[(E)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline.
What is the SMILES notation for 8-[3-[(E)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline?
The canonical SMILES for 8-[3-[(E)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline is CC(C)c1cc(-c2cccc(/C=C(\c3ccc(S(C)(=O)=O)cc3)c3nccn3C)c2)c2ncccc2c1.
What is the InChIKey of 8-[3-[(E)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline?
The InChIKey is HPZGQTYQCUSKMG-RDRPBHBLSA-N. The full InChI is InChI=1S/C31H29N3O2S/c1-21(2)26-19-25-9-6-14-32-30(25)28(20-26)24-8-5-7-22(17-24)18-29(31-33-15-16-34(31)3)23-10-12-27(13-11-23)37(4,35)36/h5-21H,1-4H3/b29-18+.
What are the key properties of 8-[3-[(E)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline?
8-[3-[(E)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline has a molecular weight of 507.66 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[(E)-2-(1-methylimidazol-2-yl)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-propan-2-ylquinoline is sourced from PubChem (CID 10185752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).