[2-[amino-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]phenyl] acetate

C26H21ClN2O2 — CID 67690250

About [2-[amino-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]phenyl] acetate

[2-[amino-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]phenyl] acetate (PubChem CID 67690250) has the molecular formula C26H21ClN2O2 and a molecular weight of 428.92 g/mol. Its IUPAC name is [2-[amino-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]phenyl] acetate.

Molecular Properties

• Compound Name: [2-[amino-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]phenyl] acetate
• PubChem CID: 67690250
• Molecular Formula: C26H21ClN2O2
• Molecular Weight: 428.92 g/mol
• Exact Mass: 428.13
• IUPAC Name: [2-[amino-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]phenyl] acetate
• SMILES: CC(=O)Oc1ccccc1C(N)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
• InChI: InChI=1S/C26H21ClN2O2/c1-17(30)31-25-8-3-2-7-23(25)26(28)20-6-4-5-18(15-20)9-13-22-14-11-19-10-12-21(27)16-24(19)29-22/h2-16,26H,28H2,1H3/b13-9+
• InChIKey: CHEULQZSUYXSBT-UKTHLTGXSA-N
• XLogP: 6.03
• TPSA: 65.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.92
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[amino-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]phenyl] acetate (CID 67690250) is [2-[amino-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]phenyl] acetate.

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

The canonical SMILES for [2-[amino-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]phenyl] acetate is CC(=O)Oc1ccccc1C(N)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.

What is the InChIKey of [2-[amino-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]phenyl] acetate?

The InChIKey is CHEULQZSUYXSBT-UKTHLTGXSA-N. The full InChI is InChI=1S/C26H21ClN2O2/c1-17(30)31-25-8-3-2-7-23(25)26(28)20-6-4-5-18(15-20)9-13-22-14-11-19-10-12-21(27)16-24(19)29-22/h2-16,26H,28H2,1H3/b13-9+.

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

[2-[amino-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]phenyl] acetate has a molecular weight of 428.92 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[amino-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]phenyl] acetate is sourced from PubChem (CID 67690250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).