[2-[4-(5-propoxypentyl)phenyl]pyrimidin-5-yl] oct-6-enoate

C26H36N2O3 — CID 54288674

IUPAC[2-[4-(5-propoxypentyl)phenyl]pyrimidin-5-yl] oct-6-enoate
SMILESCC=CCCCCC(=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/h3,5,14-17,20-21H,4,6-13,18-19H2,1-2H3
InChIKeyRVYTXOOTKLNDRN-UHFFFAOYSA-N
MW424.59 g/mol
LogP6.32
Rot. Bonds15

About [2-[4-(5-propoxypentyl)phenyl]pyrimidin-5-yl] oct-6-enoate

[2-[4-(5-propoxypentyl)phenyl]pyrimidin-5-yl] oct-6-enoate (PubChem CID 54288674) 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] oct-6-enoate.

Molecular Properties

Compound Name[2-[4-(5-propoxypentyl)phenyl]pyrimidin-5-yl] oct-6-enoate
PubChem CID54288674
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC Name[2-[4-(5-propoxypentyl)phenyl]pyrimidin-5-yl] oct-6-enoate
SMILESCC=CCCCCC(=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/h3,5,14-17,20-21H,4,6-13,18-19H2,1-2H3
InChIKeyRVYTXOOTKLNDRN-UHFFFAOYSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(5-propoxypentyl)phenyl]pyrimidin-5-yl] (E)-oct-2-enoate
CID 67635440
[2-(4-undecylphenyl)pyrimidin-5-yl] tridecanoate
CID 23055815
[2-(4-hexylphenyl)pyrimidin-5-yl] dodecanoate
CID 23055799
[2-(4-dodecylphenyl)pyrimidin-5-yl] decanoate
CID 23055873
(E)-10-[4-[5-(4-propoxybutoxy)pyrimidin-2-yl]phenyl]dec-2-enoic acid
CID 67681713
[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
[2-[4-(3-propanoyloxybutyl)phenyl]pyrimidin-5-yl] oct-6-enoate
CID 54287109
(E)-11-[4-[5-(4-pentoxybutoxy)pyrimidin-2-yl]phenyl]undec-2-enoic acid
CID 67681627
[6-[4-(5-propoxypentyl)phenyl]-3-pyridinyl] oct-4-enoate
CID 54182585
5-non-8-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine
CID 19017238
5-dodec-11-enoxy-2-[4-(5-propoxypentyl)phenyl]pyrimidine
CID 19017254

Frequently Asked Questions

What is the IUPAC name of [2-[4-(5-propoxypentyl)phenyl]pyrimidin-5-yl] oct-6-enoate?
The IUPAC name of [2-[4-(5-propoxypentyl)phenyl]pyrimidin-5-yl] oct-6-enoate (CID 54288674) is [2-[4-(5-propoxypentyl)phenyl]pyrimidin-5-yl] oct-6-enoate.
What is the SMILES notation for [2-[4-(5-propoxypentyl)phenyl]pyrimidin-5-yl] oct-6-enoate?
The canonical SMILES for [2-[4-(5-propoxypentyl)phenyl]pyrimidin-5-yl] oct-6-enoate is CC=CCCCCC(=O)Oc1cnc(-c2ccc(CCCCCOCCC)cc2)nc1.
What is the InChIKey of [2-[4-(5-propoxypentyl)phenyl]pyrimidin-5-yl] oct-6-enoate?
The InChIKey is RVYTXOOTKLNDRN-UHFFFAOYSA-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/h3,5,14-17,20-21H,4,6-13,18-19H2,1-2H3.
What are the key properties of [2-[4-(5-propoxypentyl)phenyl]pyrimidin-5-yl] oct-6-enoate?
[2-[4-(5-propoxypentyl)phenyl]pyrimidin-5-yl] oct-6-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] oct-6-enoate is sourced from PubChem (CID 54288674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).