[2-[4-(5-propanoyloxyhexyl)phenyl]pyrimidin-5-yl] dodec-3-enoate

C31H44N2O4 — CID 54206398

IUPAC[2-[4-(5-propanoyloxyhexyl)phenyl]pyrimidin-5-yl] dodec-3-enoate
SMILESCCCCCCCCC=CCC(=O)Oc1cnc(-c2ccc(CCCCC(C)OC(=O)CC)cc2)nc1
InChIInChI=1S/C31H44N2O4/c1-4-6-7-8-9-10-11-12-13-18-30(35)37-28-23-32-31(33-24-28)27-21-19-26(20-22-27)17-15-14-16-25(3)36-29(34)5-2/h12-13,19-25H,4-11,14-18H2,1-3H3
InChIKeyPSTYKNBBJGFLMS-UHFFFAOYSA-N
MW508.70 g/mol
LogP7.80
Rot. Bonds18

About [2-[4-(5-propanoyloxyhexyl)phenyl]pyrimidin-5-yl] dodec-3-enoate

[2-[4-(5-propanoyloxyhexyl)phenyl]pyrimidin-5-yl] dodec-3-enoate (PubChem CID 54206398) has the molecular formula C31H44N2O4 and a molecular weight of 508.70 g/mol. Its IUPAC name is [2-[4-(5-propanoyloxyhexyl)phenyl]pyrimidin-5-yl] dodec-3-enoate.

Molecular Properties

Compound Name[2-[4-(5-propanoyloxyhexyl)phenyl]pyrimidin-5-yl] dodec-3-enoate
PubChem CID54206398
Molecular FormulaC31H44N2O4
Molecular Weight508.70 g/mol
Exact Mass508.33
IUPAC Name[2-[4-(5-propanoyloxyhexyl)phenyl]pyrimidin-5-yl] dodec-3-enoate
SMILESCCCCCCCCC=CCC(=O)Oc1cnc(-c2ccc(CCCCC(C)OC(=O)CC)cc2)nc1
InChIInChI=1S/C31H44N2O4/c1-4-6-7-8-9-10-11-12-13-18-30(35)37-28-23-32-31(33-24-28)27-21-19-26(20-22-27)17-15-14-16-25(3)36-29(34)5-2/h12-13,19-25H,4-11,14-18H2,1-3H3
InChIKeyPSTYKNBBJGFLMS-UHFFFAOYSA-N
XLogP7.80
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.70
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[2-[4-(5-acetyloxyhexyl)phenyl]pyrimidin-5-yl] (Z)-oct-3-enoate
CID 67635715
[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
[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-(4-nonylphenyl)phenyl]pyrimidin-5-yl] [(2S)-octan-2-yl] carbonate
CID 18647398
4-[4-(5-oct-1-enoxypyrimidin-2-yl)phenyl]butan-2-yl propanoate
CID 67824284
[2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] oct-6-enoate
CID 54287109
[2-[4-(4-octylphenyl)phenyl]pyrimidin-5-yl] (6R)-6-methyloctanoate
CID 18647361
[2-(4-dodecylphenyl)pyrimidin-5-yl] decanoate
CID 23055873
[2-(4-undecylphenyl)pyrimidin-5-yl] tridecanoate
CID 23055815
[2-(4-hexylphenyl)pyrimidin-5-yl] dodecanoate
CID 23055799

Frequently Asked Questions

What is the IUPAC name of [2-[4-(5-propanoyloxyhexyl)phenyl]pyrimidin-5-yl] dodec-3-enoate?
The IUPAC name of [2-[4-(5-propanoyloxyhexyl)phenyl]pyrimidin-5-yl] dodec-3-enoate (CID 54206398) is [2-[4-(5-propanoyloxyhexyl)phenyl]pyrimidin-5-yl] dodec-3-enoate.
What is the SMILES notation for [2-[4-(5-propanoyloxyhexyl)phenyl]pyrimidin-5-yl] dodec-3-enoate?
The canonical SMILES for [2-[4-(5-propanoyloxyhexyl)phenyl]pyrimidin-5-yl] dodec-3-enoate is CCCCCCCCC=CCC(=O)Oc1cnc(-c2ccc(CCCCC(C)OC(=O)CC)cc2)nc1.
What is the InChIKey of [2-[4-(5-propanoyloxyhexyl)phenyl]pyrimidin-5-yl] dodec-3-enoate?
The InChIKey is PSTYKNBBJGFLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O4/c1-4-6-7-8-9-10-11-12-13-18-30(35)37-28-23-32-31(33-24-28)27-21-19-26(20-22-27)17-15-14-16-25(3)36-29(34)5-2/h12-13,19-25H,4-11,14-18H2,1-3H3.
What are the key properties of [2-[4-(5-propanoyloxyhexyl)phenyl]pyrimidin-5-yl] dodec-3-enoate?
[2-[4-(5-propanoyloxyhexyl)phenyl]pyrimidin-5-yl] dodec-3-enoate has a molecular weight of 508.70 g/mol, XLogP of 7.80, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(5-propanoyloxyhexyl)phenyl]pyrimidin-5-yl] dodec-3-enoate is sourced from PubChem (CID 54206398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).