[6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] dec-3-enoate

C28H37NO4 — CID 54303360

IUPAC[6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] dec-3-enoate
SMILESCCCCCCC=CCC(=O)Oc1ccc(-c2ccc(CCC(C)OC(=O)CC)cc2)nc1
InChIInChI=1S/C28H37NO4/c1-4-6-7-8-9-10-11-12-28(31)33-25-19-20-26(29-21-25)24-17-15-23(16-18-24)14-13-22(3)32-27(30)5-2/h10-11,15-22H,4-9,12-14H2,1-3H3
InChIKeySFUHTRXFOSCWNY-UHFFFAOYSA-N
MW451.61 g/mol
LogP6.84
Rot. Bonds14

About [6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] dec-3-enoate

[6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] dec-3-enoate (PubChem CID 54303360) has the molecular formula C28H37NO4 and a molecular weight of 451.61 g/mol. Its IUPAC name is [6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] dec-3-enoate.

Molecular Properties

Compound Name[6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] dec-3-enoate
PubChem CID54303360
Molecular FormulaC28H37NO4
Molecular Weight451.61 g/mol
Exact Mass451.27
IUPAC Name[6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] dec-3-enoate
SMILESCCCCCCC=CCC(=O)Oc1ccc(-c2ccc(CCC(C)OC(=O)CC)cc2)nc1
InChIInChI=1S/C28H37NO4/c1-4-6-7-8-9-10-11-12-28(31)33-25-19-20-26(29-21-25)24-17-15-23(16-18-24)14-13-22(3)32-27(30)5-2/h10-11,15-22H,4-9,12-14H2,1-3H3
InChIKeySFUHTRXFOSCWNY-UHFFFAOYSA-N
XLogP6.84
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] dec-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (Z)-dodec-3-enoate
CID 67635266
[2-[4-(5-propanoyloxyhexyl)phenyl]pyrimidin-5-yl] dodec-3-enoate
CID 54206398
4-[4-(5-oct-1-enoxypyrimidin-2-yl)phenyl]butan-2-yl propanoate
CID 67824284
[2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] (Z)-non-5-enoate
CID 67634577
[2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate
CID 19017141
[2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] oct-6-enoate
CID 54287109
[6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] (E)-dec-4-enoate
CID 19017147
[6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] undec-4-enoate
CID 54525369
[2-[4-(5-acetyloxyhexyl)phenyl]pyrimidin-5-yl] (Z)-oct-3-enoate
CID 67635715
4-[4-(5-octyl-2-pyridinyl)phenoxy]butan-2-yl pentanoate
CID 19822985
[4-(5-heptyl-2-pyridinyl)phenyl] dodecanoate
CID 18954347
[6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] oct-4-enoate
CID 54182585

Frequently Asked Questions

What is the IUPAC name of [6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] dec-3-enoate?
The IUPAC name of [6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] dec-3-enoate (CID 54303360) is [6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] dec-3-enoate.
What is the SMILES notation for [6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] dec-3-enoate?
The canonical SMILES for [6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] dec-3-enoate is CCCCCCC=CCC(=O)Oc1ccc(-c2ccc(CCC(C)OC(=O)CC)cc2)nc1.
What is the InChIKey of [6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] dec-3-enoate?
The InChIKey is SFUHTRXFOSCWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO4/c1-4-6-7-8-9-10-11-12-28(31)33-25-19-20-26(29-21-25)24-17-15-23(16-18-24)14-13-22(3)32-27(30)5-2/h10-11,15-22H,4-9,12-14H2,1-3H3.
What are the key properties of [6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] dec-3-enoate?
[6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] dec-3-enoate has a molecular weight of 451.61 g/mol, XLogP of 6.84, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] dec-3-enoate is sourced from PubChem (CID 54303360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).