1-(4-methoxyphenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butan-1-one;hydrochloride

C31H32ClNO2 — CID 139802281

About 1-(4-methoxyphenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butan-1-one;hydrochloride

1-(4-methoxyphenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butan-1-one;hydrochloride (PubChem CID 139802281) has the molecular formula C31H32ClNO2 and a molecular weight of 486.06 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

• Compound Name: 1-(4-methoxyphenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butan-1-one;hydrochloride
• PubChem CID: 139802281
• Molecular Formula: C31H32ClNO2
• Molecular Weight: 486.06 g/mol
• Exact Mass: 485.21
• IUPAC Name: 1-(4-methoxyphenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butan-1-one;hydrochloride
• SMILES: COc1ccc(C(=O)CCCN2CCC(=C3c4ccccc4C=Cc4ccccc43)CC2)cc1.Cl
• InChI: InChI=1S/C31H31NO2.ClH/c1-34-27-16-14-25(15-17-27)30(33)11-6-20-32-21-18-26(19-22-32)31-28-9-4-2-7-23(28)12-13-24-8-3-5-10-29(24)31;/h2-5,7-10,12-17H,6,11,18-22H2,1H3;1H
• InChIKey: LWNOKFQOTOEXOG-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.06
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butan-1-one;hydrochloride?

The IUPAC name of 1-(4-methoxyphenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butan-1-one;hydrochloride (CID 139802281) is 1-(4-methoxyphenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butan-1-one;hydrochloride.

What is the SMILES notation for 1-(4-methoxyphenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butan-1-one;hydrochloride?

The canonical SMILES for 1-(4-methoxyphenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butan-1-one;hydrochloride is COc1ccc(C(=O)CCCN2CCC(=C3c4ccccc4C=Cc4ccccc43)CC2)cc1.Cl.

What is the InChIKey of 1-(4-methoxyphenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butan-1-one;hydrochloride?

The InChIKey is LWNOKFQOTOEXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO2.ClH/c1-34-27-16-14-25(15-17-27)30(33)11-6-20-32-21-18-26(19-22-32)31-28-9-4-2-7-23(28)12-13-24-8-3-5-10-29(24)31;/h2-5,7-10,12-17H,6,11,18-22H2,1H3;1H.

What are the key properties of 1-(4-methoxyphenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butan-1-one;hydrochloride?

1-(4-methoxyphenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butan-1-one;hydrochloride has a molecular weight of 486.06 g/mol, XLogP of 7.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methoxyphenyl)-4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 139802281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).