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

C26H36N2O3 — CID 67635440

IUPAC[2-[4-(5-propoxypentyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate
SMILESCCCCC/C=C/C(=O)Oc1cnc(-c2ccc(CCCCCOCCC)cc2)nc1
InChIInChI=1S/C26H36N2O3/c1-3-5-6-7-10-13-25(29)31-24-20-27-26(28-21-24)23-16-14-22(15-17-23)12-9-8-11-19-30-18-4-2/h10,13-17,20-21H,3-9,11-12,18-19H2,1-2H3/b13-10+
InChIKeyYVEWPIKNCGWJTF-JLHYYAGUSA-N
MW424.59 g/mol
LogP6.32
Rot. Bonds15

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

[2-[4-(5-propoxypentyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate (PubChem CID 67635440) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is [2-[4-(5-propoxypentyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate.

Molecular Properties

Compound Name[2-[4-(5-propoxypentyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate
PubChem CID67635440
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC Name[2-[4-(5-propoxypentyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate
SMILESCCCCC/C=C/C(=O)Oc1cnc(-c2ccc(CCCCCOCCC)cc2)nc1
InChIInChI=1S/C26H36N2O3/c1-3-5-6-7-10-13-25(29)31-24-20-27-26(28-21-24)23-16-14-22(15-17-23)12-9-8-11-19-30-18-4-2/h10,13-17,20-21H,3-9,11-12,18-19H2,1-2H3/b13-10+
InChIKeyYVEWPIKNCGWJTF-JLHYYAGUSA-N
XLogP6.32
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(E)-11-[4-[5-(4-pentoxybutoxy)pyrimidin-2-yl]phenyl]undec-2-enoic acid
CID 67681627
(E)-10-[4-[5-(4-propoxybutoxy)pyrimidin-2-yl]phenyl]dec-2-enoic acid
CID 67681713
[2-[4-(5-propoxypentyl)phenyl]pyrimidin-5-yl] oct-6-enoate
CID 54288674
5-dodec-11-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine
CID 19017254
5-non-8-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine
CID 19017238
[2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate
CID 19017141
[6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] undec-4-enoate
CID 54525369
[6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] (E)-dec-4-enoate
CID 19017147
10-[4-[5-(4-pentoxybutoxy)pyrimidin-2-yl]phenyl]decanoic acid
CID 54551440
[2-(4-nonylphenyl)pyrimidin-5-yl] 4-nonylbenzoate
CID 54124153
2-(4-dodecylphenyl)-5-heptoxypyrimidine
CID 19863100
2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine
CID 86002094

Frequently Asked Questions

What is the IUPAC name of [2-[4-(5-propoxypentyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate?
The IUPAC name of [2-[4-(5-propoxypentyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate (CID 67635440) is [2-[4-(5-propoxypentyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate.
What is the SMILES notation for [2-[4-(5-propoxypentyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate?
The canonical SMILES for [2-[4-(5-propoxypentyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate is CCCCC/C=C/C(=O)Oc1cnc(-c2ccc(CCCCCOCCC)cc2)nc1.
What is the InChIKey of [2-[4-(5-propoxypentyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate?
The InChIKey is YVEWPIKNCGWJTF-JLHYYAGUSA-N. The full InChI is InChI=1S/C26H36N2O3/c1-3-5-6-7-10-13-25(29)31-24-20-27-26(28-21-24)23-16-14-22(15-17-23)12-9-8-11-19-30-18-4-2/h10,13-17,20-21H,3-9,11-12,18-19H2,1-2H3/b13-10+.
What are the key properties of [2-[4-(5-propoxypentyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate?
[2-[4-(5-propoxypentyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate has a molecular weight of 424.59 g/mol, XLogP of 6.32, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(5-propoxypentyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate is sourced from PubChem (CID 67635440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).