[4-[4-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxypiperidine-1-carbonyl]phenyl] 4-dodecoxybenzoate

C57H75NO9 — CID 102208723

IUPAC[4-[4-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxypiperidine-1-carbonyl]phenyl] 4-dodecoxybenzoate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OC3CCN(C(=O)c4ccc(OC(=O)c5ccc(OCCCCCCCCCCCC)cc5)cc4)CC3)cc2)cc1
InChIInChI=1S/C57H75NO9/c1-3-5-7-9-11-13-15-17-19-21-43-63-49-31-25-46(26-32-49)55(60)65-51-35-23-45(24-36-51)54(59)58-41-39-53(40-42-58)67-57(62)48-29-37-52(38-30-48)66-56(61)47-27-33-50(34-28-47)64-44-22-20-18-16-14-12-10-8-6-4-2/h23-38,53H,3-22,39-44H2,1-2H3
InChIKeyACLGVCKZBRDLRC-UHFFFAOYSA-N
MW918.23 g/mol
LogP14.19
Rot. Bonds31

About [4-[4-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxypiperidine-1-carbonyl]phenyl] 4-dodecoxybenzoate

[4-[4-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxypiperidine-1-carbonyl]phenyl] 4-dodecoxybenzoate (PubChem CID 102208723) has the molecular formula C57H75NO9 and a molecular weight of 918.23 g/mol. Its IUPAC name is [4-[4-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxypiperidine-1-carbonyl]phenyl] 4-dodecoxybenzoate.

Molecular Properties

Compound Name[4-[4-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxypiperidine-1-carbonyl]phenyl] 4-dodecoxybenzoate
PubChem CID102208723
Molecular FormulaC57H75NO9
Molecular Weight918.23 g/mol
Exact Mass917.54
IUPAC Name[4-[4-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxypiperidine-1-carbonyl]phenyl] 4-dodecoxybenzoate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OC3CCN(C(=O)c4ccc(OC(=O)c5ccc(OCCCCCCCCCCCC)cc5)cc4)CC3)cc2)cc1
InChIInChI=1S/C57H75NO9/c1-3-5-7-9-11-13-15-17-19-21-43-63-49-31-25-46(26-32-49)55(60)65-51-35-23-45(24-36-51)54(59)58-41-39-53(40-42-58)67-57(62)48-29-37-52(38-30-48)66-56(61)47-27-33-50(34-28-47)64-44-22-20-18-16-14-12-10-8-6-4-2/h23-38,53H,3-22,39-44H2,1-2H3
InChIKeyACLGVCKZBRDLRC-UHFFFAOYSA-N
XLogP14.19
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.23
LogP ≤ 514.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-aminopiperidin-1-yl)-(4-pentoxyphenyl)methanone
CID 92922661
4-(4-octadecoxyphenoxy)carbonylbenzoic acid
CID 91941131
4-(4-heptoxybenzoyl)oxybenzoic acid
CID 14872348
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
4-O-[4-(4-decoxybenzoyl)oxyphenyl] 1-O-octyl piperidine-1,4-dicarboxylate
CID 14473774

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxypiperidine-1-carbonyl]phenyl] 4-dodecoxybenzoate?
The IUPAC name of [4-[4-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxypiperidine-1-carbonyl]phenyl] 4-dodecoxybenzoate (CID 102208723) is [4-[4-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxypiperidine-1-carbonyl]phenyl] 4-dodecoxybenzoate.
What is the SMILES notation for [4-[4-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxypiperidine-1-carbonyl]phenyl] 4-dodecoxybenzoate?
The canonical SMILES for [4-[4-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxypiperidine-1-carbonyl]phenyl] 4-dodecoxybenzoate is CCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)OC3CCN(C(=O)c4ccc(OC(=O)c5ccc(OCCCCCCCCCCCC)cc5)cc4)CC3)cc2)cc1.
What is the InChIKey of [4-[4-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxypiperidine-1-carbonyl]phenyl] 4-dodecoxybenzoate?
The InChIKey is ACLGVCKZBRDLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H75NO9/c1-3-5-7-9-11-13-15-17-19-21-43-63-49-31-25-46(26-32-49)55(60)65-51-35-23-45(24-36-51)54(59)58-41-39-53(40-42-58)67-57(62)48-29-37-52(38-30-48)66-56(61)47-27-33-50(34-28-47)64-44-22-20-18-16-14-12-10-8-6-4-2/h23-38,53H,3-22,39-44H2,1-2H3.
What are the key properties of [4-[4-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxypiperidine-1-carbonyl]phenyl] 4-dodecoxybenzoate?
[4-[4-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxypiperidine-1-carbonyl]phenyl] 4-dodecoxybenzoate has a molecular weight of 918.23 g/mol, XLogP of 14.19, 31 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxypiperidine-1-carbonyl]phenyl] 4-dodecoxybenzoate is sourced from PubChem (CID 102208723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).