[2-[4-(5-acetyloxyhexyl)phenyl]pyrimidin-5-yl] (Z)-oct-3-enoate

C26H34N2O4 — CID 67635715

IUPAC[2-[4-(5-acetyloxyhexyl)phenyl]pyrimidin-5-yl] (Z)-oct-3-enoate
SMILESCCCC/C=C\CC(=O)Oc1cnc(-c2ccc(CCCCC(C)OC(C)=O)cc2)nc1
InChIInChI=1S/C26H34N2O4/c1-4-5-6-7-8-13-25(30)32-24-18-27-26(28-19-24)23-16-14-22(15-17-23)12-10-9-11-20(2)31-21(3)29/h7-8,14-20H,4-6,9-13H2,1-3H3/b8-7-
InChIKeyLJSCDWYZYPLQGX-FPLPWBNLSA-N
MW438.57 g/mol
LogP5.85
Rot. Bonds13

About [2-[4-(5-acetyloxyhexyl)phenyl]pyrimidin-5-yl] (Z)-oct-3-enoate

[2-[4-(5-acetyloxyhexyl)phenyl]pyrimidin-5-yl] (Z)-oct-3-enoate (PubChem CID 67635715) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is [2-[4-(5-acetyloxyhexyl)phenyl]pyrimidin-5-yl] (Z)-oct-3-enoate.

Molecular Properties

Compound Name[2-[4-(5-acetyloxyhexyl)phenyl]pyrimidin-5-yl] (Z)-oct-3-enoate
PubChem CID67635715
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name[2-[4-(5-acetyloxyhexyl)phenyl]pyrimidin-5-yl] (Z)-oct-3-enoate
SMILESCCCC/C=C\CC(=O)Oc1cnc(-c2ccc(CCCCC(C)OC(C)=O)cc2)nc1
InChIInChI=1S/C26H34N2O4/c1-4-5-6-7-8-13-25(30)32-24-18-27-26(28-19-24)23-16-14-22(15-17-23)12-10-9-11-20(2)31-21(3)29/h7-8,14-20H,4-6,9-13H2,1-3H3/b8-7-
InChIKeyLJSCDWYZYPLQGX-FPLPWBNLSA-N
XLogP5.85
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.85
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-propanoyloxyhexyl)phenyl]pyrimidin-5-yl] dodec-3-enoate
CID 54206398
[2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] (Z)-non-5-enoate
CID 67634577
[2-[4-(4-nonylphenyl)phenyl]pyrimidin-5-yl] [(2S)-octan-2-yl] carbonate
CID 18647398
[2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] oct-6-enoate
CID 54287109
[2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate
CID 19017141
[2-[4-(4-octylphenyl)phenyl]pyrimidin-5-yl] (6R)-6-methyloctanoate
CID 18647361
[6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] dec-3-enoate
CID 54303360
[2-[4-(5-prop-2-enoyloxyhexyl)phenyl]pyrimidin-5-yl] undec-10-enoate
CID 19017290
[6-[4-(3-propanoyloxybutyl)phenyl]-3-pyridinyl] (Z)-dodec-3-enoate
CID 67635266
[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-acetyloxyhexyl)phenyl]pyrimidin-5-yl] (Z)-oct-3-enoate?
The IUPAC name of [2-[4-(5-acetyloxyhexyl)phenyl]pyrimidin-5-yl] (Z)-oct-3-enoate (CID 67635715) is [2-[4-(5-acetyloxyhexyl)phenyl]pyrimidin-5-yl] (Z)-oct-3-enoate.
What is the SMILES notation for [2-[4-(5-acetyloxyhexyl)phenyl]pyrimidin-5-yl] (Z)-oct-3-enoate?
The canonical SMILES for [2-[4-(5-acetyloxyhexyl)phenyl]pyrimidin-5-yl] (Z)-oct-3-enoate is CCCC/C=C\CC(=O)Oc1cnc(-c2ccc(CCCCC(C)OC(C)=O)cc2)nc1.
What is the InChIKey of [2-[4-(5-acetyloxyhexyl)phenyl]pyrimidin-5-yl] (Z)-oct-3-enoate?
The InChIKey is LJSCDWYZYPLQGX-FPLPWBNLSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-4-5-6-7-8-13-25(30)32-24-18-27-26(28-19-24)23-16-14-22(15-17-23)12-10-9-11-20(2)31-21(3)29/h7-8,14-20H,4-6,9-13H2,1-3H3/b8-7-.
What are the key properties of [2-[4-(5-acetyloxyhexyl)phenyl]pyrimidin-5-yl] (Z)-oct-3-enoate?
[2-[4-(5-acetyloxyhexyl)phenyl]pyrimidin-5-yl] (Z)-oct-3-enoate has a molecular weight of 438.57 g/mol, XLogP of 5.85, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(5-acetyloxyhexyl)phenyl]pyrimidin-5-yl] (Z)-oct-3-enoate is sourced from PubChem (CID 67635715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).