3-bromo-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzaldehyde

C26H22BrNO3S — CID 87634130

IUPAC3-bromo-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzaldehyde
SMILESCC(C)(c1cc(-c2cccc(-c3ccc(C=O)cc3Br)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C26H22BrNO3S/c1-26(2,32(3,30)31)21-14-20-8-5-11-28-25(20)23(15-21)19-7-4-6-18(13-19)22-10-9-17(16-29)12-24(22)27/h4-16H,1-3H3
InChIKeyLQNKPYWMGZVDHL-UHFFFAOYSA-N
MW508.44 g/mol
LogP6.42
Rot. Bonds5

About 3-bromo-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzaldehyde

3-bromo-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzaldehyde (PubChem CID 87634130) has the molecular formula C26H22BrNO3S and a molecular weight of 508.44 g/mol. Its IUPAC name is 3-bromo-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzaldehyde.

Molecular Properties

Compound Name3-bromo-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzaldehyde
PubChem CID87634130
Molecular FormulaC26H22BrNO3S
Molecular Weight508.44 g/mol
Exact Mass507.05
IUPAC Name3-bromo-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzaldehyde
SMILESCC(C)(c1cc(-c2cccc(-c3ccc(C=O)cc3Br)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C26H22BrNO3S/c1-26(2,32(3,30)31)21-14-20-8-5-11-28-25(20)23(15-21)19-7-4-6-18(13-19)22-10-9-17(16-29)12-24(22)27/h4-16H,1-3H3
InChIKeyLQNKPYWMGZVDHL-UHFFFAOYSA-N
XLogP6.42
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.44
LogP ≤ 56.42
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-bromo-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzaldehyde?
The IUPAC name of 3-bromo-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzaldehyde (CID 87634130) is 3-bromo-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzaldehyde.
What is the SMILES notation for 3-bromo-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzaldehyde?
The canonical SMILES for 3-bromo-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzaldehyde is CC(C)(c1cc(-c2cccc(-c3ccc(C=O)cc3Br)c2)c2ncccc2c1)S(C)(=O)=O.
What is the InChIKey of 3-bromo-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzaldehyde?
The InChIKey is LQNKPYWMGZVDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrNO3S/c1-26(2,32(3,30)31)21-14-20-8-5-11-28-25(20)23(15-21)19-7-4-6-18(13-19)22-10-9-17(16-29)12-24(22)27/h4-16H,1-3H3.
What are the key properties of 3-bromo-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzaldehyde?
3-bromo-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzaldehyde has a molecular weight of 508.44 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]benzaldehyde is sourced from PubChem (CID 87634130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).