[4-[3-[4-[1-oxo-3-phenyl-1-(4-phenylpiperidin-4-yl)oxypropan-2-yl]phenyl]phenyl]piperidin-4-yl] 4-(4-hexylphenyl)benzoate

C56H60N2O4 — CID 170256727

IUPAC[4-[3-[4-[1-oxo-3-phenyl-1-(4-phenylpiperidin-4-yl)oxypropan-2-yl]phenyl]phenyl]piperidin-4-yl] 4-(4-hexylphenyl)benzoate
SMILESCCCCCCc1ccc(-c2ccc(C(=O)OC3(c4cccc(-c5ccc(C(Cc6ccccc6)C(=O)OC6(c7ccccc7)CCNCC6)cc5)c4)CCNCC3)cc2)cc1
InChIInChI=1S/C56H60N2O4/c1-2-3-4-7-13-42-20-22-44(23-21-42)45-26-30-48(31-27-45)53(59)61-56(34-38-58-39-35-56)51-19-12-16-49(41-51)46-24-28-47(29-25-46)52(40-43-14-8-5-9-15-43)54(60)62-55(32-36-57-37-33-55)50-17-10-6-11-18-50/h5-6,8-12,14-31,41,52,57-58H,2-4,7,13,32-40H2,1H3
InChIKeyXQCBDTGQICGOIF-UHFFFAOYSA-N
MW825.11 g/mol
LogP11.73
Rot. Bonds16

About [4-[3-[4-[1-oxo-3-phenyl-1-(4-phenylpiperidin-4-yl)oxypropan-2-yl]phenyl]phenyl]piperidin-4-yl] 4-(4-hexylphenyl)benzoate

[4-[3-[4-[1-oxo-3-phenyl-1-(4-phenylpiperidin-4-yl)oxypropan-2-yl]phenyl]phenyl]piperidin-4-yl] 4-(4-hexylphenyl)benzoate (PubChem CID 170256727) has the molecular formula C56H60N2O4 and a molecular weight of 825.11 g/mol. Its IUPAC name is [4-[3-[4-[1-oxo-3-phenyl-1-(4-phenylpiperidin-4-yl)oxypropan-2-yl]phenyl]phenyl]piperidin-4-yl] 4-(4-hexylphenyl)benzoate.

Molecular Properties

Compound Name[4-[3-[4-[1-oxo-3-phenyl-1-(4-phenylpiperidin-4-yl)oxypropan-2-yl]phenyl]phenyl]piperidin-4-yl] 4-(4-hexylphenyl)benzoate
PubChem CID170256727
Molecular FormulaC56H60N2O4
Molecular Weight825.11 g/mol
Exact Mass824.46
IUPAC Name[4-[3-[4-[1-oxo-3-phenyl-1-(4-phenylpiperidin-4-yl)oxypropan-2-yl]phenyl]phenyl]piperidin-4-yl] 4-(4-hexylphenyl)benzoate
SMILESCCCCCCc1ccc(-c2ccc(C(=O)OC3(c4cccc(-c5ccc(C(Cc6ccccc6)C(=O)OC6(c7ccccc7)CCNCC6)cc5)c4)CCNCC3)cc2)cc1
InChIInChI=1S/C56H60N2O4/c1-2-3-4-7-13-42-20-22-44(23-21-42)45-26-30-48(31-27-45)53(59)61-56(34-38-58-39-35-56)51-19-12-16-49(41-51)46-24-28-47(29-25-46)52(40-43-14-8-5-9-15-43)54(60)62-55(32-36-57-37-33-55)50-17-10-6-11-18-50/h5-6,8-12,14-31,41,52,57-58H,2-4,7,13,32-40H2,1H3
InChIKeyXQCBDTGQICGOIF-UHFFFAOYSA-N
XLogP11.73
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.11
LogP ≤ 511.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[3-[4-[1-oxo-3-phenyl-1-(4-phenylpiperidin-4-yl)oxypropan-2-yl]phenyl]phenyl]piperidin-4-yl] 4-(4-hexylphenyl)benzoate with MolForge

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Related Compounds

(4-phenylpiperidin-4-yl) 4-propylbenzoate
CID 167316093
(4-phenylpiperidin-4-yl) 2-hydroxyoctanoate
CID 167315335
(4-phenylpiperidin-4-yl) 5-phenylpentanoate
CID 167316142
[(1R)-1-phenylpropyl] 4-(4-pentylphenyl)benzoate
CID 70857426
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
methyl 3-[4-[(1S)-1-(6-phenylhexoxy)heptyl]phenyl]benzoate
CID 123697326
(4-phenylpiperidin-4-yl) 2-chloropropanoate
CID 167314944
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
1-pentadecyl-4-phenylbenzene
CID 57166115
pentyl 4-(4-butylphenyl)benzoate
CID 70501993
[4-[4-[3-[4-[4-(4-butylbenzoyl)oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 4-butylbenzoate
CID 58084959
2-methylbutyl 4-(4-octylphenyl)benzoate
CID 2851943

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-[1-oxo-3-phenyl-1-(4-phenylpiperidin-4-yl)oxypropan-2-yl]phenyl]phenyl]piperidin-4-yl] 4-(4-hexylphenyl)benzoate?
The IUPAC name of [4-[3-[4-[1-oxo-3-phenyl-1-(4-phenylpiperidin-4-yl)oxypropan-2-yl]phenyl]phenyl]piperidin-4-yl] 4-(4-hexylphenyl)benzoate (CID 170256727) is [4-[3-[4-[1-oxo-3-phenyl-1-(4-phenylpiperidin-4-yl)oxypropan-2-yl]phenyl]phenyl]piperidin-4-yl] 4-(4-hexylphenyl)benzoate.
What is the SMILES notation for [4-[3-[4-[1-oxo-3-phenyl-1-(4-phenylpiperidin-4-yl)oxypropan-2-yl]phenyl]phenyl]piperidin-4-yl] 4-(4-hexylphenyl)benzoate?
The canonical SMILES for [4-[3-[4-[1-oxo-3-phenyl-1-(4-phenylpiperidin-4-yl)oxypropan-2-yl]phenyl]phenyl]piperidin-4-yl] 4-(4-hexylphenyl)benzoate is CCCCCCc1ccc(-c2ccc(C(=O)OC3(c4cccc(-c5ccc(C(Cc6ccccc6)C(=O)OC6(c7ccccc7)CCNCC6)cc5)c4)CCNCC3)cc2)cc1.
What is the InChIKey of [4-[3-[4-[1-oxo-3-phenyl-1-(4-phenylpiperidin-4-yl)oxypropan-2-yl]phenyl]phenyl]piperidin-4-yl] 4-(4-hexylphenyl)benzoate?
The InChIKey is XQCBDTGQICGOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H60N2O4/c1-2-3-4-7-13-42-20-22-44(23-21-42)45-26-30-48(31-27-45)53(59)61-56(34-38-58-39-35-56)51-19-12-16-49(41-51)46-24-28-47(29-25-46)52(40-43-14-8-5-9-15-43)54(60)62-55(32-36-57-37-33-55)50-17-10-6-11-18-50/h5-6,8-12,14-31,41,52,57-58H,2-4,7,13,32-40H2,1H3.
What are the key properties of [4-[3-[4-[1-oxo-3-phenyl-1-(4-phenylpiperidin-4-yl)oxypropan-2-yl]phenyl]phenyl]piperidin-4-yl] 4-(4-hexylphenyl)benzoate?
[4-[3-[4-[1-oxo-3-phenyl-1-(4-phenylpiperidin-4-yl)oxypropan-2-yl]phenyl]phenyl]piperidin-4-yl] 4-(4-hexylphenyl)benzoate has a molecular weight of 825.11 g/mol, XLogP of 11.73, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-[1-oxo-3-phenyl-1-(4-phenylpiperidin-4-yl)oxypropan-2-yl]phenyl]phenyl]piperidin-4-yl] 4-(4-hexylphenyl)benzoate is sourced from PubChem (CID 170256727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).