(Z)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-hydroxy-2-methylphenyl)-3-phenylpent-2-enamide

C28H32N2O3 — CID 68987216

About (Z)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-hydroxy-2-methylphenyl)-3-phenylpent-2-enamide

(Z)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-hydroxy-2-methylphenyl)-3-phenylpent-2-enamide (PubChem CID 68987216) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is (Z)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-hydroxy-2-methylphenyl)-3-phenylpent-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-hydroxy-2-methylphenyl)-3-phenylpent-2-enamide
• PubChem CID: 68987216
• Molecular Formula: C28H32N2O3
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.24
• IUPAC Name: (Z)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-hydroxy-2-methylphenyl)-3-phenylpent-2-enamide
• SMILES: CC/C(=C(/C(=O)Nc1ccc(OCCN(C)C)cc1)c1ccc(O)cc1C)c1ccccc1
• InChI: InChI=1S/C28H32N2O3/c1-5-25(21-9-7-6-8-10-21)27(26-16-13-23(31)19-20(26)2)28(32)29-22-11-14-24(15-12-22)33-18-17-30(3)4/h6-16,19,31H,5,17-18H2,1-4H3,(H,29,32)/b27-25-
• InChIKey: XLBJTPVHRVRQKI-RFBIWTDZSA-N
• XLogP: 5.60
• TPSA: 61.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-hydroxy-2-methylphenyl)-3-phenylpent-2-enamide?

The IUPAC name of (Z)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-hydroxy-2-methylphenyl)-3-phenylpent-2-enamide (CID 68987216) is (Z)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-hydroxy-2-methylphenyl)-3-phenylpent-2-enamide.

What is the SMILES notation for (Z)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-hydroxy-2-methylphenyl)-3-phenylpent-2-enamide?

The canonical SMILES for (Z)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-hydroxy-2-methylphenyl)-3-phenylpent-2-enamide is CC/C(=C(/C(=O)Nc1ccc(OCCN(C)C)cc1)c1ccc(O)cc1C)c1ccccc1.

What is the InChIKey of (Z)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-hydroxy-2-methylphenyl)-3-phenylpent-2-enamide?

The InChIKey is XLBJTPVHRVRQKI-RFBIWTDZSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-5-25(21-9-7-6-8-10-21)27(26-16-13-23(31)19-20(26)2)28(32)29-22-11-14-24(15-12-22)33-18-17-30(3)4/h6-16,19,31H,5,17-18H2,1-4H3,(H,29,32)/b27-25-.

What are the key properties of (Z)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-hydroxy-2-methylphenyl)-3-phenylpent-2-enamide?

(Z)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-hydroxy-2-methylphenyl)-3-phenylpent-2-enamide has a molecular weight of 444.58 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-hydroxy-2-methylphenyl)-3-phenylpent-2-enamide is sourced from PubChem (CID 68987216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).