3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzaldehyde

C26H23NO3S — CID 10071304

IUPAC3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzaldehyde
SMILESCC(C)(c1cc(-c2cccc(-c3cccc(C=O)c3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C26H23NO3S/c1-26(2,31(3,29)30)23-15-22-11-6-12-27-25(22)24(16-23)21-10-5-9-20(14-21)19-8-4-7-18(13-19)17-28/h4-17H,1-3H3
InChIKeyHJLFIJBZJQHQEN-UHFFFAOYSA-N
MW429.54 g/mol
LogP5.66
Rot. Bonds5

About 3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzaldehyde

3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzaldehyde (PubChem CID 10071304) has the molecular formula C26H23NO3S and a molecular weight of 429.54 g/mol. Its IUPAC name is 3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzaldehyde.

Molecular Properties

Compound Name3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzaldehyde
PubChem CID10071304
Molecular FormulaC26H23NO3S
Molecular Weight429.54 g/mol
Exact Mass429.14
IUPAC Name3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzaldehyde
SMILESCC(C)(c1cc(-c2cccc(-c3cccc(C=O)c3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C26H23NO3S/c1-26(2,31(3,29)30)23-15-22-11-6-12-27-25(22)24(16-23)21-10-5-9-20(14-21)19-8-4-7-18(13-19)17-28/h4-17H,1-3H3
InChIKeyHJLFIJBZJQHQEN-UHFFFAOYSA-N
XLogP5.66
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.54
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzaldehyde?
The IUPAC name of 3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzaldehyde (CID 10071304) is 3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzaldehyde.
What is the SMILES notation for 3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzaldehyde?
The canonical SMILES for 3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzaldehyde is CC(C)(c1cc(-c2cccc(-c3cccc(C=O)c3)c2)c2ncccc2c1)S(C)(=O)=O.
What is the InChIKey of 3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzaldehyde?
The InChIKey is HJLFIJBZJQHQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO3S/c1-26(2,31(3,29)30)23-15-22-11-6-12-27-25(22)24(16-23)21-10-5-9-20(14-21)19-8-4-7-18(13-19)17-28/h4-17H,1-3H3.
What are the key properties of 3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzaldehyde?
3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzaldehyde has a molecular weight of 429.54 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzaldehyde is sourced from PubChem (CID 10071304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).