[6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] undec-4-enoate

C30H43NO3 — CID 54525369

IUPAC[6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] undec-4-enoate
SMILESCCCCCCC=CCCC(=O)Oc1ccc(-c2ccc(CCCCCOCCC)cc2)nc1
InChIInChI=1S/C30H43NO3/c1-3-5-6-7-8-9-10-13-16-30(32)34-28-21-22-29(31-25-28)27-19-17-26(18-20-27)15-12-11-14-24-33-23-4-2/h9-10,17-22,25H,3-8,11-16,23-24H2,1-2H3
InChIKeyYSTFKPUHJILGOD-UHFFFAOYSA-N
MW465.68 g/mol
LogP8.10
Rot. Bonds18

About [6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] undec-4-enoate

[6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] undec-4-enoate (PubChem CID 54525369) has the molecular formula C30H43NO3 and a molecular weight of 465.68 g/mol. Its IUPAC name is [6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] undec-4-enoate.

Molecular Properties

Compound Name[6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] undec-4-enoate
PubChem CID54525369
Molecular FormulaC30H43NO3
Molecular Weight465.68 g/mol
Exact Mass465.32
IUPAC Name[6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] undec-4-enoate
SMILESCCCCCCC=CCCC(=O)Oc1ccc(-c2ccc(CCCCCOCCC)cc2)nc1
InChIInChI=1S/C30H43NO3/c1-3-5-6-7-8-9-10-13-16-30(32)34-28-21-22-29(31-25-28)27-19-17-26(18-20-27)15-12-11-14-24-33-23-4-2/h9-10,17-22,25H,3-8,11-16,23-24H2,1-2H3
InChIKeyYSTFKPUHJILGOD-UHFFFAOYSA-N
XLogP8.10
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.68
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] (E)-dec-4-enoate
CID 19017147
[6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] oct-4-enoate
CID 54182585
2-[4-(5-propoxypentyl)phenyl]-5-[(E)-undec-2-enoxy]pyridine
CID 19017193
5-[(E)-non-2-enoxy]-2-[4-(5-propoxypentyl)phenyl]pyridine
CID 19017124
[2-[4-(5-propoxypentyl)phenyl]pyrimidin-5-yl] oct-6-enoate
CID 54288674
2-(4-octylphenyl)-5-(4-pentoxybutoxy)pyridine
CID 22445600
[2-[4-(5-propoxypentyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate
CID 67635440
[4-(5-heptyl-2-pyridinyl)phenyl] dodecanoate
CID 18954347
[4-(5-pentyl-2-pyridinyl)phenyl] pentanoate
CID 70428715
[6-(4-heptoxyphenyl)-3-pyridinyl] 4-hexylbenzoate
CID 139624084
[6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] dec-3-enoate
CID 54303360
[6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (Z)-dodec-3-enoate
CID 67635266

Frequently Asked Questions

What is the IUPAC name of [6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] undec-4-enoate?
The IUPAC name of [6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] undec-4-enoate (CID 54525369) is [6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] undec-4-enoate.
What is the SMILES notation for [6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] undec-4-enoate?
The canonical SMILES for [6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] undec-4-enoate is CCCCCCC=CCCC(=O)Oc1ccc(-c2ccc(CCCCCOCCC)cc2)nc1.
What is the InChIKey of [6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] undec-4-enoate?
The InChIKey is YSTFKPUHJILGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43NO3/c1-3-5-6-7-8-9-10-13-16-30(32)34-28-21-22-29(31-25-28)27-19-17-26(18-20-27)15-12-11-14-24-33-23-4-2/h9-10,17-22,25H,3-8,11-16,23-24H2,1-2H3.
What are the key properties of [6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] undec-4-enoate?
[6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] undec-4-enoate has a molecular weight of 465.68 g/mol, XLogP of 8.10, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] undec-4-enoate is sourced from PubChem (CID 54525369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).