4-O-[4-(4-decoxybenzoyl)oxyphenyl] 1-O-octyl piperidine-1,4-dicarboxylate

C38H55NO7 — CID 14473774

IUPAC4-O-[4-(4-decoxybenzoyl)oxyphenyl] 1-O-octyl piperidine-1,4-dicarboxylate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)C3CCN(C(=O)OCCCCCCCC)CC3)cc2)cc1
InChIInChI=1S/C38H55NO7/c1-3-5-7-9-11-12-14-15-29-43-33-19-17-31(18-20-33)36(40)45-34-21-23-35(24-22-34)46-37(41)32-25-27-39(28-26-32)38(42)44-30-16-13-10-8-6-4-2/h17-24,32H,3-16,25-30H2,1-2H3
InChIKeyIGYXKMQQMXZALT-UHFFFAOYSA-N
MW637.86 g/mol
LogP9.54
Rot. Bonds21

About 4-O-[4-(4-decoxybenzoyl)oxyphenyl] 1-O-octyl piperidine-1,4-dicarboxylate

4-O-[4-(4-decoxybenzoyl)oxyphenyl] 1-O-octyl piperidine-1,4-dicarboxylate (PubChem CID 14473774) has the molecular formula C38H55NO7 and a molecular weight of 637.86 g/mol. Its IUPAC name is 4-O-[4-(4-decoxybenzoyl)oxyphenyl] 1-O-octyl piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[4-(4-decoxybenzoyl)oxyphenyl] 1-O-octyl piperidine-1,4-dicarboxylate
PubChem CID14473774
Molecular FormulaC38H55NO7
Molecular Weight637.86 g/mol
Exact Mass637.40
IUPAC Name4-O-[4-(4-decoxybenzoyl)oxyphenyl] 1-O-octyl piperidine-1,4-dicarboxylate
SMILESCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)C3CCN(C(=O)OCCCCCCCC)CC3)cc2)cc1
InChIInChI=1S/C38H55NO7/c1-3-5-7-9-11-12-14-15-29-43-33-19-17-31(18-20-33)36(40)45-34-21-23-35(24-22-34)46-37(41)32-25-27-39(28-26-32)38(42)44-30-16-13-10-8-6-4-2/h17-24,32H,3-16,25-30H2,1-2H3
InChIKeyIGYXKMQQMXZALT-UHFFFAOYSA-N
XLogP9.54
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.86
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-O-[4-(4-decoxyphenoxy)carbonylphenyl] 4-O-octyl piperidine-1,4-dicarboxylate
CID 14473784
4-O-[4-(4-decoxyphenyl)phenyl] 1-O-octyl piperidine-1,4-dicarboxylate
CID 14473778
bis(4-dodecoxyphenyl) piperidine-1,4-dicarboxylate
CID 14473790
[4-[4-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxypiperidine-1-carbonyl]phenyl] 4-dodecoxybenzoate
CID 102208723
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431

Frequently Asked Questions

What is the IUPAC name of 4-O-[4-(4-decoxybenzoyl)oxyphenyl] 1-O-octyl piperidine-1,4-dicarboxylate?
The IUPAC name of 4-O-[4-(4-decoxybenzoyl)oxyphenyl] 1-O-octyl piperidine-1,4-dicarboxylate (CID 14473774) is 4-O-[4-(4-decoxybenzoyl)oxyphenyl] 1-O-octyl piperidine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[4-(4-decoxybenzoyl)oxyphenyl] 1-O-octyl piperidine-1,4-dicarboxylate?
The canonical SMILES for 4-O-[4-(4-decoxybenzoyl)oxyphenyl] 1-O-octyl piperidine-1,4-dicarboxylate is CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)C3CCN(C(=O)OCCCCCCCC)CC3)cc2)cc1.
What is the InChIKey of 4-O-[4-(4-decoxybenzoyl)oxyphenyl] 1-O-octyl piperidine-1,4-dicarboxylate?
The InChIKey is IGYXKMQQMXZALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55NO7/c1-3-5-7-9-11-12-14-15-29-43-33-19-17-31(18-20-33)36(40)45-34-21-23-35(24-22-34)46-37(41)32-25-27-39(28-26-32)38(42)44-30-16-13-10-8-6-4-2/h17-24,32H,3-16,25-30H2,1-2H3.
What are the key properties of 4-O-[4-(4-decoxybenzoyl)oxyphenyl] 1-O-octyl piperidine-1,4-dicarboxylate?
4-O-[4-(4-decoxybenzoyl)oxyphenyl] 1-O-octyl piperidine-1,4-dicarboxylate has a molecular weight of 637.86 g/mol, XLogP of 9.54, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[4-(4-decoxybenzoyl)oxyphenyl] 1-O-octyl piperidine-1,4-dicarboxylate is sourced from PubChem (CID 14473774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).