4-[4-(5-oct-1-enoxypyrimidin-2-yl)phenyl]butan-2-yl propanoate

C25H34N2O3 — CID 67824284

IUPAC4-[4-(5-oct-1-enoxypyrimidin-2-yl)phenyl]butan-2-yl propanoate
SMILESCCCCCCC=COc1cnc(-c2ccc(CCC(C)OC(=O)CC)cc2)nc1
InChIInChI=1S/C25H34N2O3/c1-4-6-7-8-9-10-17-29-23-18-26-25(27-19-23)22-15-13-21(14-16-22)12-11-20(3)30-24(28)5-2/h10,13-20H,4-9,11-12H2,1-3H3
InChIKeyRTPPLQBLWYOGSM-UHFFFAOYSA-N
MW410.56 g/mol
LogP6.28
Rot. Bonds13

About 4-[4-(5-oct-1-enoxypyrimidin-2-yl)phenyl]butan-2-yl propanoate

4-[4-(5-oct-1-enoxypyrimidin-2-yl)phenyl]butan-2-yl propanoate (PubChem CID 67824284) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is 4-[4-(5-oct-1-enoxypyrimidin-2-yl)phenyl]butan-2-yl propanoate.

Molecular Properties

Compound Name4-[4-(5-oct-1-enoxypyrimidin-2-yl)phenyl]butan-2-yl propanoate
PubChem CID67824284
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name4-[4-(5-oct-1-enoxypyrimidin-2-yl)phenyl]butan-2-yl propanoate
SMILESCCCCCCC=COc1cnc(-c2ccc(CCC(C)OC(=O)CC)cc2)nc1
InChIInChI=1S/C25H34N2O3/c1-4-6-7-8-9-10-17-29-23-18-26-25(27-19-23)22-15-13-21(14-16-22)12-11-20(3)30-24(28)5-2/h10,13-20H,4-9,11-12H2,1-3H3
InChIKeyRTPPLQBLWYOGSM-UHFFFAOYSA-N
XLogP6.28
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate
CID 19017141
[2-[4-(5-propanoyloxyhexyl)phenyl]pyrimidin-5-yl] dodec-3-enoate
CID 54206398
[2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] oct-6-enoate
CID 54287109
[2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] (Z)-non-5-enoate
CID 67634577
[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
5-[4-(5-hydroxypyrimidin-2-yl)phenyl]pentan-2-yl propanoate
CID 139651991
[2-[4-(4-nonylphenyl)phenyl]pyrimidin-5-yl] [(2S)-octan-2-yl] carbonate
CID 18647398
5-heptyl-2-(4-non-1-enoxyphenyl)pyrimidine
CID 70270301
5-nonyl-2-[4-[(E)-oct-1-enoxy]phenyl]pyrimidine
CID 19743414
[4-[5-(5-methylheptyl)pyrimidin-2-yl]phenyl] 4-oct-1-enoxybenzoate
CID 67948533
2-(4-hept-1-enoxyphenyl)-5-(5-methylheptyl)pyrimidine
CID 67864817

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-oct-1-enoxypyrimidin-2-yl)phenyl]butan-2-yl propanoate?
The IUPAC name of 4-[4-(5-oct-1-enoxypyrimidin-2-yl)phenyl]butan-2-yl propanoate (CID 67824284) is 4-[4-(5-oct-1-enoxypyrimidin-2-yl)phenyl]butan-2-yl propanoate.
What is the SMILES notation for 4-[4-(5-oct-1-enoxypyrimidin-2-yl)phenyl]butan-2-yl propanoate?
The canonical SMILES for 4-[4-(5-oct-1-enoxypyrimidin-2-yl)phenyl]butan-2-yl propanoate is CCCCCCC=COc1cnc(-c2ccc(CCC(C)OC(=O)CC)cc2)nc1.
What is the InChIKey of 4-[4-(5-oct-1-enoxypyrimidin-2-yl)phenyl]butan-2-yl propanoate?
The InChIKey is RTPPLQBLWYOGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-4-6-7-8-9-10-17-29-23-18-26-25(27-19-23)22-15-13-21(14-16-22)12-11-20(3)30-24(28)5-2/h10,13-20H,4-9,11-12H2,1-3H3.
What are the key properties of 4-[4-(5-oct-1-enoxypyrimidin-2-yl)phenyl]butan-2-yl propanoate?
4-[4-(5-oct-1-enoxypyrimidin-2-yl)phenyl]butan-2-yl propanoate has a molecular weight of 410.56 g/mol, XLogP of 6.28, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-oct-1-enoxypyrimidin-2-yl)phenyl]butan-2-yl propanoate is sourced from PubChem (CID 67824284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).