3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propanal

C29H26ClNO2 — CID 87246458

About 3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propanal

3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propanal (PubChem CID 87246458) has the molecular formula C29H26ClNO2 and a molecular weight of 455.99 g/mol. Its IUPAC name is 3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propanal.

Molecular Properties

• Compound Name: 3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propanal
• PubChem CID: 87246458
• Molecular Formula: C29H26ClNO2
• Molecular Weight: 455.99 g/mol
• Exact Mass: 455.17
• IUPAC Name: 3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propanal
• SMILES: CC(CO)c1ccccc1C(CC=O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1
• InChI: InChI=1S/C29H26ClNO2/c1-20(19-33)26-7-2-3-8-28(26)27(15-16-32)23-6-4-5-21(17-23)9-13-25-14-11-22-10-12-24(30)18-29(22)31-25/h2-14,16-18,20,27,33H,15,19H2,1H3
• InChIKey: XQIVZWSEUNZOAD-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.99
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propanal?

The IUPAC name of 3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propanal (CID 87246458) is 3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propanal.

What is the SMILES notation for 3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propanal?

The canonical SMILES for 3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propanal is CC(CO)c1ccccc1C(CC=O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1.

What is the InChIKey of 3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propanal?

The InChIKey is XQIVZWSEUNZOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClNO2/c1-20(19-33)26-7-2-3-8-28(26)27(15-16-32)23-6-4-5-21(17-23)9-13-25-14-11-22-10-12-24(30)18-29(22)31-25/h2-14,16-18,20,27,33H,15,19H2,1H3.

What are the key properties of 3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propanal?

3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propanal has a molecular weight of 455.99 g/mol, XLogP of 6.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(1-hydroxypropan-2-yl)phenyl]propanal is sourced from PubChem (CID 87246458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).