1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-[2-(4,4-dimethylpiperidin-1-yl)ethoxy]phenyl]ethanone

C30H31ClN2O2 — CID 11641633

About 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-[2-(4,4-dimethylpiperidin-1-yl)ethoxy]phenyl]ethanone

1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-[2-(4,4-dimethylpiperidin-1-yl)ethoxy]phenyl]ethanone (PubChem CID 11641633) has the molecular formula C30H31ClN2O2 and a molecular weight of 487.04 g/mol. Its IUPAC name is 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-[2-(4,4-dimethylpiperidin-1-yl)ethoxy]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-[2-(4,4-dimethylpiperidin-1-yl)ethoxy]phenyl]ethanone
• PubChem CID: 11641633
• Molecular Formula: C30H31ClN2O2
• Molecular Weight: 487.04 g/mol
• Exact Mass: 486.21
• IUPAC Name: 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-[2-(4,4-dimethylpiperidin-1-yl)ethoxy]phenyl]ethanone
• SMILES: CC(=O)c1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN1CCC(C)(C)CC1
• InChI: InChI=1S/C30H31ClN2O2/c1-22(34)28-20-23(5-13-29(28)35-19-18-33-16-14-30(2,3)15-17-33)4-11-27-12-8-25(21-32-27)24-6-9-26(31)10-7-24/h5-10,12-13,20-21H,14-19H2,1-3H3
• InChIKey: ZFBACKMJCWSQHP-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 42.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.04
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-[2-(4,4-dimethylpiperidin-1-yl)ethoxy]phenyl]ethanone?

The IUPAC name of 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-[2-(4,4-dimethylpiperidin-1-yl)ethoxy]phenyl]ethanone (CID 11641633) is 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-[2-(4,4-dimethylpiperidin-1-yl)ethoxy]phenyl]ethanone.

What is the SMILES notation for 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-[2-(4,4-dimethylpiperidin-1-yl)ethoxy]phenyl]ethanone?

The canonical SMILES for 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-[2-(4,4-dimethylpiperidin-1-yl)ethoxy]phenyl]ethanone is CC(=O)c1cc(C#Cc2ccc(-c3ccc(Cl)cc3)cn2)ccc1OCCN1CCC(C)(C)CC1.

What is the InChIKey of 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-[2-(4,4-dimethylpiperidin-1-yl)ethoxy]phenyl]ethanone?

The InChIKey is ZFBACKMJCWSQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN2O2/c1-22(34)28-20-23(5-13-29(28)35-19-18-33-16-14-30(2,3)15-17-33)4-11-27-12-8-25(21-32-27)24-6-9-26(31)10-7-24/h5-10,12-13,20-21H,14-19H2,1-3H3.

What are the key properties of 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-[2-(4,4-dimethylpiperidin-1-yl)ethoxy]phenyl]ethanone?

1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-[2-(4,4-dimethylpiperidin-1-yl)ethoxy]phenyl]ethanone has a molecular weight of 487.04 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-[2-(4,4-dimethylpiperidin-1-yl)ethoxy]phenyl]ethanone is sourced from PubChem (CID 11641633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).