[2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate

C25H32N2O4 — CID 19017141

IUPAC[2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate
SMILESCCCCC/C=C/C(=O)Oc1cnc(-c2ccc(CCC(C)OC(=O)CC)cc2)nc1
InChIInChI=1S/C25H32N2O4/c1-4-6-7-8-9-10-24(29)31-22-17-26-25(27-18-22)21-15-13-20(14-16-21)12-11-19(3)30-23(28)5-2/h9-10,13-19H,4-8,11-12H2,1-3H3/b10-9+
InChIKeyMCLYHANOEBVYCX-MDZDMXLPSA-N
MW424.54 g/mol
LogP5.46
Rot. Bonds12

About [2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate

[2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate (PubChem CID 19017141) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is [2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate.

Molecular Properties

Compound Name[2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate
PubChem CID19017141
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name[2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate
SMILESCCCCC/C=C/C(=O)Oc1cnc(-c2ccc(CCC(C)OC(=O)CC)cc2)nc1
InChIInChI=1S/C25H32N2O4/c1-4-6-7-8-9-10-24(29)31-22-17-26-25(27-18-22)21-15-13-20(14-16-21)12-11-19(3)30-23(28)5-2/h9-10,13-19H,4-8,11-12H2,1-3H3/b10-9+
InChIKeyMCLYHANOEBVYCX-MDZDMXLPSA-N
XLogP5.46
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] (Z)-non-5-enoate
CID 67634577
[2-[4-(5-propanoyloxyhexyl)phenyl]pyrimidin-5-yl] dodec-3-enoate
CID 54206398
[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-(5-propoxypentyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate
CID 67635440
[2-[4-(4-nonylphenyl)phenyl]pyrimidin-5-yl] [(2S)-octan-2-yl] carbonate
CID 18647398
[2-[4-(5-acetyloxyhexyl)phenyl]pyrimidin-5-yl] (Z)-oct-3-enoate
CID 67635715
5-[4-(5-hydroxypyrimidin-2-yl)phenyl]pentan-2-yl propanoate
CID 139651991
[2-[4-(5-prop-2-enoyloxyhexyl)phenyl]pyrimidin-5-yl] undec-10-enoate
CID 19017290
(E)-11-[4-[5-(4-pentoxybutoxy)pyrimidin-2-yl]phenyl]undec-2-enoic acid
CID 67681627

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate?
The IUPAC name of [2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate (CID 19017141) is [2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate.
What is the SMILES notation for [2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate?
The canonical SMILES for [2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate is CCCCC/C=C/C(=O)Oc1cnc(-c2ccc(CCC(C)OC(=O)CC)cc2)nc1.
What is the InChIKey of [2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate?
The InChIKey is MCLYHANOEBVYCX-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-4-6-7-8-9-10-24(29)31-22-17-26-25(27-18-22)21-15-13-20(14-16-21)12-11-19(3)30-23(28)5-2/h9-10,13-19H,4-8,11-12H2,1-3H3/b10-9+.
What are the key properties of [2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate?
[2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate has a molecular weight of 424.54 g/mol, XLogP of 5.46, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate is sourced from PubChem (CID 19017141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).