N-[(E,1S)-1-(5-chloro-8-hydroxyquinolin-7-yl)-3-phenylprop-2-enyl]-3-methoxybenzamide

C26H21ClN2O3 — CID 2259219

About N-[(E,1S)-1-(5-chloro-8-hydroxyquinolin-7-yl)-3-phenylprop-2-enyl]-3-methoxybenzamide

N-[(E,1S)-1-(5-chloro-8-hydroxyquinolin-7-yl)-3-phenylprop-2-enyl]-3-methoxybenzamide (PubChem CID 2259219) has the molecular formula C26H21ClN2O3 and a molecular weight of 444.92 g/mol. Its IUPAC name is N-[(E,1S)-1-(5-chloro-8-hydroxyquinolin-7-yl)-3-phenylprop-2-enyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(E,1S)-1-(5-chloro-8-hydroxyquinolin-7-yl)-3-phenylprop-2-enyl]-3-methoxybenzamide
• PubChem CID: 2259219
• Molecular Formula: C26H21ClN2O3
• Molecular Weight: 444.92 g/mol
• Exact Mass: 444.12
• IUPAC Name: N-[(E,1S)-1-(5-chloro-8-hydroxyquinolin-7-yl)-3-phenylprop-2-enyl]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)N[C@@H](/C=C/c2ccccc2)c2cc(Cl)c3cccnc3c2O)c1
• InChI: InChI=1S/C26H21ClN2O3/c1-32-19-10-5-9-18(15-19)26(31)29-23(13-12-17-7-3-2-4-8-17)21-16-22(27)20-11-6-14-28-24(20)25(21)30/h2-16,23,30H,1H3,(H,29,31)/b13-12+/t23-/m0/s1
• InChIKey: MIDIVLDQHNVZLB-OTOIZHKDSA-N
• XLogP: 5.79
• TPSA: 71.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.92
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E,1S)-1-(5-chloro-8-hydroxyquinolin-7-yl)-3-phenylprop-2-enyl]-3-methoxybenzamide?

The IUPAC name of N-[(E,1S)-1-(5-chloro-8-hydroxyquinolin-7-yl)-3-phenylprop-2-enyl]-3-methoxybenzamide (CID 2259219) is N-[(E,1S)-1-(5-chloro-8-hydroxyquinolin-7-yl)-3-phenylprop-2-enyl]-3-methoxybenzamide.

What is the SMILES notation for N-[(E,1S)-1-(5-chloro-8-hydroxyquinolin-7-yl)-3-phenylprop-2-enyl]-3-methoxybenzamide?

The canonical SMILES for N-[(E,1S)-1-(5-chloro-8-hydroxyquinolin-7-yl)-3-phenylprop-2-enyl]-3-methoxybenzamide is COc1cccc(C(=O)N[C@@H](/C=C/c2ccccc2)c2cc(Cl)c3cccnc3c2O)c1.

What is the InChIKey of N-[(E,1S)-1-(5-chloro-8-hydroxyquinolin-7-yl)-3-phenylprop-2-enyl]-3-methoxybenzamide?

The InChIKey is MIDIVLDQHNVZLB-OTOIZHKDSA-N. The full InChI is InChI=1S/C26H21ClN2O3/c1-32-19-10-5-9-18(15-19)26(31)29-23(13-12-17-7-3-2-4-8-17)21-16-22(27)20-11-6-14-28-24(20)25(21)30/h2-16,23,30H,1H3,(H,29,31)/b13-12+/t23-/m0/s1.

What are the key properties of N-[(E,1S)-1-(5-chloro-8-hydroxyquinolin-7-yl)-3-phenylprop-2-enyl]-3-methoxybenzamide?

N-[(E,1S)-1-(5-chloro-8-hydroxyquinolin-7-yl)-3-phenylprop-2-enyl]-3-methoxybenzamide has a molecular weight of 444.92 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E,1S)-1-(5-chloro-8-hydroxyquinolin-7-yl)-3-phenylprop-2-enyl]-3-methoxybenzamide is sourced from PubChem (CID 2259219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).