1-(4-decylphenyl)propyl 6-hexoxypyridine-3-carboxylate

C31H47NO3 — CID 54438847

IUPAC1-(4-decylphenyl)propyl 6-hexoxypyridine-3-carboxylate
SMILESCCCCCCCCCCc1ccc(C(CC)OC(=O)c2ccc(OCCCCCC)nc2)cc1
InChIInChI=1S/C31H47NO3/c1-4-7-9-11-12-13-14-15-17-26-18-20-27(21-19-26)29(6-3)35-31(33)28-22-23-30(32-25-28)34-24-16-10-8-5-2/h18-23,25,29H,4-17,24H2,1-3H3
InChIKeyWMQPJPRERBIHLJ-UHFFFAOYSA-N
MW481.72 g/mol
LogP9.03
Rot. Bonds19

About 1-(4-decylphenyl)propyl 6-hexoxypyridine-3-carboxylate

1-(4-decylphenyl)propyl 6-hexoxypyridine-3-carboxylate (PubChem CID 54438847) has the molecular formula C31H47NO3 and a molecular weight of 481.72 g/mol. Its IUPAC name is 1-(4-decylphenyl)propyl 6-hexoxypyridine-3-carboxylate.

Molecular Properties

Compound Name1-(4-decylphenyl)propyl 6-hexoxypyridine-3-carboxylate
PubChem CID54438847
Molecular FormulaC31H47NO3
Molecular Weight481.72 g/mol
Exact Mass481.36
IUPAC Name1-(4-decylphenyl)propyl 6-hexoxypyridine-3-carboxylate
SMILESCCCCCCCCCCc1ccc(C(CC)OC(=O)c2ccc(OCCCCCC)nc2)cc1
InChIInChI=1S/C31H47NO3/c1-4-7-9-11-12-13-14-15-17-26-18-20-27(21-19-26)29(6-3)35-31(33)28-22-23-30(32-25-28)34-24-16-10-8-5-2/h18-23,25,29H,4-17,24H2,1-3H3
InChIKeyWMQPJPRERBIHLJ-UHFFFAOYSA-N
XLogP9.03
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.72
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-nonylphenyl)propyl 5-nonylpyrimidine-2-carboxylate
CID 54146952
1-(4-nonylphenyl)propyl 5-heptylpyridine-2-carboxylate
CID 54388915
1-(4-pentylphenyl)propyl 4-(4-ethoxyphenyl)benzoate
CID 54440327
[(1R)-1-phenylpropyl] 4-(4-pentylphenyl)benzoate
CID 70857426
1-[4-(4-nonoxyphenyl)phenyl]propyl 5-octylpyridine-2-carboxylate
CID 54138721
1-(4-propoxyphenyl)propyl 2-pentylpyrimidine-5-carboxylate
CID 54404893
3-methylbutan-2-yl 4-decylbenzoate
CID 58097056
(4-methylphenyl) 6-decoxypyridine-3-carboxylate
CID 20667991
1-phenylpropyl 4-pentoxybenzoate
CID 54114898
1-(4-cyanophenyl)propyl 4-pentoxybenzoate
CID 54375399
1-(4-octylphenyl)propyl 4-octoxycyclohexane-1-carboxylate
CID 54110715
6-(4-pentylphenoxy)pyridine-3-carboxamide
CID 142415252

Frequently Asked Questions

What is the IUPAC name of 1-(4-decylphenyl)propyl 6-hexoxypyridine-3-carboxylate?
The IUPAC name of 1-(4-decylphenyl)propyl 6-hexoxypyridine-3-carboxylate (CID 54438847) is 1-(4-decylphenyl)propyl 6-hexoxypyridine-3-carboxylate.
What is the SMILES notation for 1-(4-decylphenyl)propyl 6-hexoxypyridine-3-carboxylate?
The canonical SMILES for 1-(4-decylphenyl)propyl 6-hexoxypyridine-3-carboxylate is CCCCCCCCCCc1ccc(C(CC)OC(=O)c2ccc(OCCCCCC)nc2)cc1.
What is the InChIKey of 1-(4-decylphenyl)propyl 6-hexoxypyridine-3-carboxylate?
The InChIKey is WMQPJPRERBIHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47NO3/c1-4-7-9-11-12-13-14-15-17-26-18-20-27(21-19-26)29(6-3)35-31(33)28-22-23-30(32-25-28)34-24-16-10-8-5-2/h18-23,25,29H,4-17,24H2,1-3H3.
What are the key properties of 1-(4-decylphenyl)propyl 6-hexoxypyridine-3-carboxylate?
1-(4-decylphenyl)propyl 6-hexoxypyridine-3-carboxylate has a molecular weight of 481.72 g/mol, XLogP of 9.03, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-decylphenyl)propyl 6-hexoxypyridine-3-carboxylate is sourced from PubChem (CID 54438847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).