4-[(Z)-1-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-phenylbut-1-enyl]phenol;hydrochloride

C25H29ClN2O2 — CID 71617144

About 4-[(Z)-1-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-phenylbut-1-enyl]phenol;hydrochloride

4-[(Z)-1-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-phenylbut-1-enyl]phenol;hydrochloride (PubChem CID 71617144) has the molecular formula C25H29ClN2O2 and a molecular weight of 424.97 g/mol. Its IUPAC name is 4-[(Z)-1-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-phenylbut-1-enyl]phenol;hydrochloride.

Molecular Properties

• Compound Name: 4-[(Z)-1-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-phenylbut-1-enyl]phenol;hydrochloride
• PubChem CID: 71617144
• Molecular Formula: C25H29ClN2O2
• Molecular Weight: 424.97 g/mol
• Exact Mass: 424.19
• IUPAC Name: 4-[(Z)-1-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-phenylbut-1-enyl]phenol;hydrochloride
• SMILES: CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)nc1)c1ccccc1.Cl
• InChI: InChI=1S/C25H28N2O2.ClH/c1-4-23(19-8-6-5-7-9-19)25(20-10-13-22(28)14-11-20)21-12-15-24(26-18-21)29-17-16-27(2)3;/h5-15,18,28H,4,16-17H2,1-3H3;1H/b25-23-
• InChIKey: SSRXNMFZGUTIMY-ADYMNVQMSA-N
• XLogP: 5.52
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.97
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-phenylbut-1-enyl]phenol;hydrochloride?

The IUPAC name of 4-[(Z)-1-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-phenylbut-1-enyl]phenol;hydrochloride (CID 71617144) is 4-[(Z)-1-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-phenylbut-1-enyl]phenol;hydrochloride.

What is the SMILES notation for 4-[(Z)-1-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-phenylbut-1-enyl]phenol;hydrochloride?

The canonical SMILES for 4-[(Z)-1-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-phenylbut-1-enyl]phenol;hydrochloride is CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)nc1)c1ccccc1.Cl.

What is the InChIKey of 4-[(Z)-1-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-phenylbut-1-enyl]phenol;hydrochloride?

The InChIKey is SSRXNMFZGUTIMY-ADYMNVQMSA-N. The full InChI is InChI=1S/C25H28N2O2.ClH/c1-4-23(19-8-6-5-7-9-19)25(20-10-13-22(28)14-11-20)21-12-15-24(26-18-21)29-17-16-27(2)3;/h5-15,18,28H,4,16-17H2,1-3H3;1H/b25-23-;.

What are the key properties of 4-[(Z)-1-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-phenylbut-1-enyl]phenol;hydrochloride?

4-[(Z)-1-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-phenylbut-1-enyl]phenol;hydrochloride has a molecular weight of 424.97 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-1-[6-[2-(dimethylamino)ethoxy]-3-pyridinyl]-2-phenylbut-1-enyl]phenol;hydrochloride is sourced from PubChem (CID 71617144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).