[4-[6-benzoyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenyl] benzoate;hydrochloride

C41H36ClNO6S — CID 21253266

About [4-[6-benzoyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenyl] benzoate;hydrochloride

[4-[6-benzoyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenyl] benzoate;hydrochloride (PubChem CID 21253266) has the molecular formula C41H36ClNO6S and a molecular weight of 706.26 g/mol. Its IUPAC name is [4-[6-benzoyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenyl] benzoate;hydrochloride.

Molecular Properties

• Compound Name: [4-[6-benzoyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenyl] benzoate;hydrochloride
• PubChem CID: 21253266
• Molecular Formula: C41H36ClNO6S
• Molecular Weight: 706.26 g/mol
• Exact Mass: 705.20
• IUPAC Name: [4-[6-benzoyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenyl] benzoate;hydrochloride
• SMILES: Cl.O=C(Oc1ccc(-c2sc3cc(OC(=O)c4ccccc4)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1)c1ccccc1
• InChI: InChI=1S/C41H35NO6S.ClH/c43-40(30-10-4-1-5-11-30)47-34-16-14-29(15-17-34)39-38(46-33-20-18-32(19-21-33)45-27-26-42-24-8-3-9-25-42)36-23-22-35(28-37(36)49-39)48-41(44)31-12-6-2-7-13-31;/h1-2,4-7,10-23,28H,3,8-9,24-27H2;1H
• InChIKey: GANTXZSLMBOJBW-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 74.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.26
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[6-benzoyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenyl] benzoate;hydrochloride?

The IUPAC name of [4-[6-benzoyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenyl] benzoate;hydrochloride (CID 21253266) is [4-[6-benzoyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenyl] benzoate;hydrochloride.

What is the SMILES notation for [4-[6-benzoyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenyl] benzoate;hydrochloride?

The canonical SMILES for [4-[6-benzoyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenyl] benzoate;hydrochloride is Cl.O=C(Oc1ccc(-c2sc3cc(OC(=O)c4ccccc4)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1)c1ccccc1.

What is the InChIKey of [4-[6-benzoyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenyl] benzoate;hydrochloride?

The InChIKey is GANTXZSLMBOJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35NO6S.ClH/c43-40(30-10-4-1-5-11-30)47-34-16-14-29(15-17-34)39-38(46-33-20-18-32(19-21-33)45-27-26-42-24-8-3-9-25-42)36-23-22-35(28-37(36)49-39)48-41(44)31-12-6-2-7-13-31;/h1-2,4-7,10-23,28H,3,8-9,24-27H2;1H.

What are the key properties of [4-[6-benzoyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenyl] benzoate;hydrochloride?

[4-[6-benzoyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenyl] benzoate;hydrochloride has a molecular weight of 706.26 g/mol, XLogP of 10.09, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-benzoyloxy-3-[4-(2-piperidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenyl] benzoate;hydrochloride is sourced from PubChem (CID 21253266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).