5-(4-propoxybutoxy)-2-[4-[(E)-undec-2-enoxy]phenyl]pyrimidine

C28H42N2O3 — CID 67681726

IUPAC5-(4-propoxybutoxy)-2-[4-[(E)-undec-2-enoxy]phenyl]pyrimidine
SMILESCCCCCCCC/C=C/COc1ccc(-c2ncc(OCCCCOCCC)cn2)cc1
InChIInChI=1S/C28H42N2O3/c1-3-5-6-7-8-9-10-11-12-21-32-26-17-15-25(16-18-26)28-29-23-27(24-30-28)33-22-14-13-20-31-19-4-2/h11-12,15-18,23-24H,3-10,13-14,19-22H2,1-2H3/b12-11+
InChIKeyIUOBDSJAGFQULQ-VAWYXSNFSA-N
MW454.66 g/mol
LogP7.41
Rot. Bonds19

About 5-(4-propoxybutoxy)-2-[4-[(E)-undec-2-enoxy]phenyl]pyrimidine

5-(4-propoxybutoxy)-2-[4-[(E)-undec-2-enoxy]phenyl]pyrimidine (PubChem CID 67681726) has the molecular formula C28H42N2O3 and a molecular weight of 454.66 g/mol. Its IUPAC name is 5-(4-propoxybutoxy)-2-[4-[(E)-undec-2-enoxy]phenyl]pyrimidine.

Molecular Properties

Compound Name5-(4-propoxybutoxy)-2-[4-[(E)-undec-2-enoxy]phenyl]pyrimidine
PubChem CID67681726
Molecular FormulaC28H42N2O3
Molecular Weight454.66 g/mol
Exact Mass454.32
IUPAC Name5-(4-propoxybutoxy)-2-[4-[(E)-undec-2-enoxy]phenyl]pyrimidine
SMILESCCCCCCCC/C=C/COc1ccc(-c2ncc(OCCCCOCCC)cn2)cc1
InChIInChI=1S/C28H42N2O3/c1-3-5-6-7-8-9-10-11-12-21-32-26-17-15-25(16-18-26)28-29-23-27(24-30-28)33-22-14-13-20-31-19-4-2/h11-12,15-18,23-24H,3-10,13-14,19-22H2,1-2H3/b12-11+
InChIKeyIUOBDSJAGFQULQ-VAWYXSNFSA-N
XLogP7.41
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 57.41
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-(4-hexoxybutoxy)phenyl]-5-non-2-enoxypyrimidine
CID 54389257
5-[(E)-dodec-2-enoxy]-2-[4-(4-pentoxybutoxy)phenyl]pyrimidine
CID 67681607
2-(4-oct-5-enoxyphenyl)-5-(4-propoxybutoxy)pyrimidine
CID 54186036
5-oct-4-enoxy-2-[4-(4-propoxybutoxy)phenyl]pyrimidine
CID 54187842
5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 54363602
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
5-oct-2-enoxy-2-(4-octylphenyl)pyrimidine
CID 67893925
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
2-[4-(5-propoxypentyl)phenyl]-5-[(E)-undec-2-enoxy]pyridine
CID 19017193
5-[(E)-non-2-enoxy]-2-[4-(5-propoxypentyl)phenyl]pyridine
CID 19017124
5-decoxy-2-[4-[(E)-hept-1-enyl]phenyl]pyrimidine
CID 15452351
5-octyl-2-(4-undec-7-enoxyphenyl)pyrimidine
CID 54210140

Frequently Asked Questions

What is the IUPAC name of 5-(4-propoxybutoxy)-2-[4-[(E)-undec-2-enoxy]phenyl]pyrimidine?
The IUPAC name of 5-(4-propoxybutoxy)-2-[4-[(E)-undec-2-enoxy]phenyl]pyrimidine (CID 67681726) is 5-(4-propoxybutoxy)-2-[4-[(E)-undec-2-enoxy]phenyl]pyrimidine.
What is the SMILES notation for 5-(4-propoxybutoxy)-2-[4-[(E)-undec-2-enoxy]phenyl]pyrimidine?
The canonical SMILES for 5-(4-propoxybutoxy)-2-[4-[(E)-undec-2-enoxy]phenyl]pyrimidine is CCCCCCCC/C=C/COc1ccc(-c2ncc(OCCCCOCCC)cn2)cc1.
What is the InChIKey of 5-(4-propoxybutoxy)-2-[4-[(E)-undec-2-enoxy]phenyl]pyrimidine?
The InChIKey is IUOBDSJAGFQULQ-VAWYXSNFSA-N. The full InChI is InChI=1S/C28H42N2O3/c1-3-5-6-7-8-9-10-11-12-21-32-26-17-15-25(16-18-26)28-29-23-27(24-30-28)33-22-14-13-20-31-19-4-2/h11-12,15-18,23-24H,3-10,13-14,19-22H2,1-2H3/b12-11+.
What are the key properties of 5-(4-propoxybutoxy)-2-[4-[(E)-undec-2-enoxy]phenyl]pyrimidine?
5-(4-propoxybutoxy)-2-[4-[(E)-undec-2-enoxy]phenyl]pyrimidine has a molecular weight of 454.66 g/mol, XLogP of 7.41, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-propoxybutoxy)-2-[4-[(E)-undec-2-enoxy]phenyl]pyrimidine is sourced from PubChem (CID 67681726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).