methyl 2-[2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-oxopropyl]benzoate

C28H22ClNO3 — CID 123293527

About methyl 2-[2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-oxopropyl]benzoate

methyl 2-[2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-oxopropyl]benzoate (PubChem CID 123293527) has the molecular formula C28H22ClNO3 and a molecular weight of 455.94 g/mol. Its IUPAC name is methyl 2-[2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-oxopropyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-oxopropyl]benzoate
• PubChem CID: 123293527
• Molecular Formula: C28H22ClNO3
• Molecular Weight: 455.94 g/mol
• Exact Mass: 455.13
• IUPAC Name: methyl 2-[2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-oxopropyl]benzoate
• SMILES: COC(=O)c1ccccc1CC(C=O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1
• InChI: InChI=1S/C28H22ClNO3/c1-33-28(32)26-8-3-2-6-22(26)16-23(18-31)21-7-4-5-19(15-21)9-13-25-14-11-20-10-12-24(29)17-27(20)30-25/h2-15,17-18,23H,16H2,1H3
• InChIKey: ZQOFMUPAHOZYLH-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 56.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.94
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-oxopropyl]benzoate?

The IUPAC name of methyl 2-[2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-oxopropyl]benzoate (CID 123293527) is methyl 2-[2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-oxopropyl]benzoate.

What is the SMILES notation for methyl 2-[2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-oxopropyl]benzoate?

The canonical SMILES for methyl 2-[2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-oxopropyl]benzoate is COC(=O)c1ccccc1CC(C=O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1.

What is the InChIKey of methyl 2-[2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-oxopropyl]benzoate?

The InChIKey is ZQOFMUPAHOZYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClNO3/c1-33-28(32)26-8-3-2-6-22(26)16-23(18-31)21-7-4-5-19(15-21)9-13-25-14-11-20-10-12-24(29)17-27(20)30-25/h2-15,17-18,23H,16H2,1H3.

What are the key properties of methyl 2-[2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-oxopropyl]benzoate?

methyl 2-[2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-oxopropyl]benzoate has a molecular weight of 455.94 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-oxopropyl]benzoate is sourced from PubChem (CID 123293527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).